Showing NP-Card for (-)Thalibealine (NP0025772)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025772 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)Thalibealine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)Thalibealine is found in Thalictrum wangii and Thalictrum wanqii. It was first documented in 2001 (Al-Howiriny, T. A., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025772 ((-)Thalibealine)Mrv1652306192119483D 101108 0 0 0 0 999 V2000 -6.1653 -1.6042 -3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 -0.3256 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 0.4346 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.0410 -3.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.8744 -3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 2.1272 -3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 2.5246 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 1.6911 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 2.0028 -1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4505 3.3383 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 3.0180 -2.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9424 2.9147 -1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4653 3.4420 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 3.7298 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 4.2364 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 4.4513 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 4.9465 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 5.1452 -2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 4.1624 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 4.3359 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.6368 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.6164 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 3.3399 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 2.0077 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 1.2160 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.1292 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -0.6900 2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.1257 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.4663 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 2.3114 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 1.7167 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.1078 2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.6354 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -1.8316 4.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.3591 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -3.9975 3.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -4.4789 4.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -4.9124 3.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.8439 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -6.1768 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -6.3833 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -4.3526 2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -2.9862 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -2.4258 1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5939 -1.0031 1.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4520 -3.2995 1.2915 N 0 0 2 0 0 0 0 0 0 0 0 0 4.4055 -2.8578 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -4.6824 0.9999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2361 -5.2593 2.1607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5712 3.5902 -3.9680 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5997 2.7128 -4.0488 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2579 1.2873 -4.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 0.4477 -4.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0128 -1.5188 -4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 -2.2520 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -2.0695 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -0.9139 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 3.4884 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 4.0571 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 3.5560 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 3.4402 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 4.0517 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.8647 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 3.4696 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 4.4701 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 5.4823 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 5.9277 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 4.2106 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 6.4201 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 5.7457 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 5.7630 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.6383 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.3035 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.9397 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 2.4991 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.3258 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -0.6598 5.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.8204 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -2.1791 6.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -5.7253 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -5.2954 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -4.0826 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -5.5791 5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -6.5112 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -7.3137 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -2.3550 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -1.0300 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -0.5439 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -3.5538 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -1.8889 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.7883 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -4.7286 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -5.3220 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -6.2316 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -5.4266 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 4.5947 -4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 3.2596 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.0854 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.9548 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.6053 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 0.5333 -5.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 14 50 1 0 0 0 0 50 51 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 45 26 1 0 0 0 0 27 26 1 0 0 0 0 33 32 2 0 0 0 0 36 39 2 0 0 0 0 11 6 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 5 1 0 0 0 0 6 5 2 0 0 0 0 42 49 1 0 0 0 0 49 48 1 0 0 0 0 48 46 1 0 0 0 0 27 28 2 0 0 0 0 26 25 2 0 0 0 0 25 24 1 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 3 8 1 0 0 0 0 8 7 2 0 0 0 0 24 29 2 0 0 0 0 33 34 1 0 0 0 0 29 28 1 0 0 0 0 34 35 1 0 0 0 0 46 44 1 0 0 0 0 36 37 1 0 0 0 0 24 23 1 0 0 0 0 37 38 1 0 0 0 0 32 43 1 0 0 0 0 39 40 1 0 0 0 0 23 22 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 46 47 1 0 0 0 0 22 19 1 0 0 0 0 29 30 1 0 0 0 0 43 42 2 0 0 0 0 30 31 1 0 0 0 0 19 16 2 0 0 0 0 8 9 1 0 0 0 0 33 36 1 0 0 0 0 9 10 1 0 0 0 0 16 15 1 0 0 0 0 3 2 1 0 0 0 0 15 14 2 0 0 0 0 2 1 1 0 0 0 0 13 22 2 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 32 27 1 0 0 0 0 43 44 1 0 0 0 0 20 21 1 0 0 0 0 44 45 1 0 0 0 0 11 62 1 6 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 44 86 1 6 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 28 73 1 0 0 0 0 15 65 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 52 98 1 0 0 0 0 52 99 1 0 0 0 0 53100 1 0 0 0 0 53101 1 0 0 0 0 4 57 1 0 0 0 0 7 58 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 25 72 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 M END 3D MOL for NP0025772 ((-)Thalibealine)RDKit 3D 101108 0 0 0 0 0 0 0 0999 V2000 -6.1653 -1.6042 -3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 -0.3256 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 0.4346 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.0410 -3.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.8744 -3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 2.1272 -3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 2.5246 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 1.6911 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 2.0028 -1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4505 3.3383 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 3.0180 -2.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9424 2.9147 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 3.4420 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 3.7298 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 4.2364 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 4.4513 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 4.9465 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 5.1452 -2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 4.1624 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 4.3359 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.6368 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.6164 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 3.3399 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 2.0077 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 1.2160 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.1292 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -0.6900 2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.1257 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.4663 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 2.3114 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 1.7167 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.1078 2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.6354 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -1.8316 4.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.3591 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -3.9975 3.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -4.4789 4.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -4.9124 3.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.8439 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -6.1768 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -6.3833 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -4.3526 2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -2.9862 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -2.4258 1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5939 -1.0031 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -3.2995 1.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -2.8578 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -4.6824 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -5.2593 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 3.5902 -3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.7128 -4.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 1.2873 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.4477 -4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 -1.5188 -4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 -2.2520 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -2.0695 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -0.9139 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 3.4884 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 4.0571 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 3.5560 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 3.4402 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 4.0517 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.8647 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 3.4696 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 4.4701 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 5.4823 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 5.9277 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 4.2106 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 6.4201 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 5.7457 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 5.7630 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.6383 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.3035 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.9397 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 2.4991 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.3258 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -0.6598 5.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.8204 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -2.1791 6.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -5.7253 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -5.2954 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -4.0826 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -5.5791 5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -6.5112 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -7.3137 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -2.3550 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -1.0300 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -0.5439 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -3.5538 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -1.8889 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.7883 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -4.7286 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -5.3220 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -6.2316 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -5.4266 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 4.5947 -4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 3.2596 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.0854 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.9548 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.6053 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 0.5333 -5.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 14 50 1 0 50 51 1 0 11 12 1 0 11 51 1 0 45 26 1 0 27 26 1 0 33 32 2 0 36 39 2 0 11 6 1 0 51 52 1 0 52 53 1 0 53 5 1 0 6 5 2 0 42 49 1 0 49 48 1 0 48 46 1 0 27 28 2 0 26 25 2 0 25 24 1 0 6 7 1 0 5 4 1 0 4 3 2 0 3 8 1 0 8 7 2 0 24 29 2 0 33 34 1 0 29 28 1 0 34 35 1 0 46 44 1 0 36 37 1 0 24 23 1 0 37 38 1 0 32 43 1 0 39 40 1 0 23 22 1 0 40 41 1 0 39 42 1 0 46 47 1 0 22 19 1 0 29 30 1 0 43 42 2 0 30 31 1 0 19 16 2 0 8 9 1 0 33 36 1 0 9 10 1 0 16 15 1 0 3 2 1 0 15 14 2 0 2 1 1 0 13 22 2 0 16 17 1 0 13 14 1 0 17 18 1 0 19 20 1 0 32 27 1 0 43 44 1 0 20 21 1 0 44 45 1 0 11 62 1 6 49 94 1 0 49 95 1 0 48 92 1 0 48 93 1 0 44 86 1 6 45 87 1 0 45 88 1 0 28 73 1 0 15 65 1 0 50 96 1 0 50 97 1 0 12 63 1 0 12 64 1 0 52 98 1 0 52 99 1 0 53100 1 0 53101 1 0 4 57 1 0 7 58 1 0 35 77 1 0 35 78 1 0 35 79 1 0 38 80 1 0 38 81 1 0 38 82 1 0 41 83 1 0 41 84 1 0 41 85 1 0 47 89 1 0 47 90 1 0 47 91 1 0 31 74 1 0 31 75 1 0 31 76 1 0 10 59 1 0 10 60 1 0 10 61 1 0 1 54 1 0 1 55 1 0 1 56 1 0 18 66 1 0 18 67 1 0 18 68 1 0 25 72 1 0 21 69 1 0 21 70 1 0 21 71 1 0 M END 3D SDF for NP0025772 ((-)Thalibealine)Mrv1652306192119483D 101108 0 0 0 0 999 V2000 -6.1653 -1.6042 -3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 -0.3256 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 0.4346 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.0410 -3.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.8744 -3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 2.1272 -3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 2.5246 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 1.6911 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 2.0028 -1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4505 3.3383 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 3.0180 -2.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9424 2.9147 -1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4653 3.4420 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 3.7298 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 4.2364 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 4.4513 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 4.9465 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 5.1452 -2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 4.1624 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 4.3359 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.6368 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.6164 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 3.3399 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 2.0077 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 1.2160 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.1292 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -0.6900 2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.1257 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.4663 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 2.3114 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 1.7167 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.1078 2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.6354 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -1.8316 4.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.3591 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -3.9975 3.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -4.4789 4.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -4.9124 3.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.8439 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -6.1768 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -6.3833 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -4.3526 2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -2.9862 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -2.4258 1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5939 -1.0031 1.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4520 -3.2995 1.2915 N 0 0 2 0 0 0 0 0 0 0 0 0 4.4055 -2.8578 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -4.6824 0.9999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2361 -5.2593 2.1607 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5712 3.5902 -3.9680 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5997 2.7128 -4.0488 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2579 1.2873 -4.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 0.4477 -4.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0128 -1.5188 -4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 -2.2520 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -2.0695 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -0.9139 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 3.4884 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 4.0571 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 3.5560 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 3.4402 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 4.0517 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.8647 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 3.4696 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 4.4701 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 5.4823 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 5.9277 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 4.2106 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 6.4201 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 5.7457 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 5.7630 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.6383 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.3035 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.9397 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 2.4991 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.3258 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -0.6598 5.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.8204 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -2.1791 6.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -5.7253 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -5.2954 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -4.0826 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -5.5791 5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -6.5112 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -7.3137 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -2.3550 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -1.0300 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -0.5439 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -3.5538 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -1.8889 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.7883 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -4.7286 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -5.3220 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -6.2316 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -5.4266 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 4.5947 -4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 3.2596 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.0854 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.9548 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.6053 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 0.5333 -5.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 14 50 1 0 0 0 0 50 51 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 45 26 1 0 0 0 0 27 26 1 0 0 0 0 33 32 2 0 0 0 0 36 39 2 0 0 0 0 11 6 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 5 1 0 0 0 0 6 5 2 0 0 0 0 42 49 1 0 0 0 0 49 48 1 0 0 0 0 48 46 1 0 0 0 0 27 28 2 0 0 0 0 26 25 2 0 0 0 0 25 24 1 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 3 8 1 0 0 0 0 8 7 2 0 0 0 0 24 29 2 0 0 0 0 33 34 1 0 0 0 0 29 28 1 0 0 0 0 34 35 1 0 0 0 0 46 44 1 0 0 0 0 36 37 1 0 0 0 0 24 23 1 0 0 0 0 37 38 1 0 0 0 0 32 43 1 0 0 0 0 39 40 1 0 0 0 0 23 22 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 46 47 1 0 0 0 0 22 19 1 0 0 0 0 29 30 1 0 0 0 0 43 42 2 0 0 0 0 30 31 1 0 0 0 0 19 16 2 0 0 0 0 8 9 1 0 0 0 0 33 36 1 0 0 0 0 9 10 1 0 0 0 0 16 15 1 0 0 0 0 3 2 1 0 0 0 0 15 14 2 0 0 0 0 2 1 1 0 0 0 0 13 22 2 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 32 27 1 0 0 0 0 43 44 1 0 0 0 0 20 21 1 0 0 0 0 44 45 1 0 0 0 0 11 62 1 6 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 44 86 1 6 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 28 73 1 0 0 0 0 15 65 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 52 98 1 0 0 0 0 52 99 1 0 0 0 0 53100 1 0 0 0 0 53101 1 0 0 0 0 4 57 1 0 0 0 0 7 58 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 25 72 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 M END > <DATABASE_ID> NP0025772 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C2C(=C([H])C(OC3=C4C(=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C5=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C5[H])[C@@]3([H])C4([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C42H48N2O9/c1-43-12-11-25-36-30(43)14-23-16-34(33(47-4)20-27(23)37(36)41(51-8)42(52-9)38(25)49-6)53-39-28-18-29-26-19-32(46-3)31(45-2)15-22(26)10-13-44(29)21-24(28)17-35(48-5)40(39)50-7/h15-17,19-20,29-30H,10-14,18,21H2,1-9H3/t29-,30-/m1/s1 > <INCHI_KEY> AFLFUXQTWZZMDX-LOYHVIPDSA-N > <FORMULA> C42H48N2O9 > <MOLECULAR_WEIGHT> 724.851 > <EXACT_MASS> 724.335981134 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 80.092183236481 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene > <ALOGPS_LOGP> 5.04 > <JCHEM_LOGP> 5.745743052333335 > <ALOGPS_LOGS> -5.28 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 6.701650968464922 > <JCHEM_POLAR_SURFACE_AREA> 89.55000000000001 > <JCHEM_REFRACTIVITY> 203.41739999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.78e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025772 ((-)Thalibealine)RDKit 3D 101108 0 0 0 0 0 0 0 0999 V2000 -6.1653 -1.6042 -3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1867 -0.3256 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 0.4346 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.0410 -3.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.8744 -3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 2.1272 -3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 2.5246 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 1.6911 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 2.0028 -1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4505 3.3383 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 3.0180 -2.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9424 2.9147 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 3.4420 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 3.7298 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 4.2364 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 4.4513 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 4.9465 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 5.1452 -2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 4.1624 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 4.3359 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.6368 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.6164 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 3.3399 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 2.0077 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 1.2160 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.1292 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -0.6900 2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.1257 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.4663 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 2.3114 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 1.7167 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.1078 2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.6354 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -1.8316 4.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.3591 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -3.9975 3.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -4.4789 4.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -4.9124 3.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.8439 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -6.1768 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -6.3833 5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -4.3526 2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -2.9862 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -2.4258 1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5939 -1.0031 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -3.2995 1.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -2.8578 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -4.6824 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -5.2593 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 3.5902 -3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.7128 -4.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 1.2873 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.4477 -4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 -1.5188 -4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 -2.2520 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -2.0695 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -0.9139 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 3.4884 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 4.0571 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 3.5560 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 3.4402 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 4.0517 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.8647 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 3.4696 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 4.4701 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 5.4823 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 5.9277 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 4.2106 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 6.4201 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 5.7457 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 5.7630 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.6383 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.3035 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.9397 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 2.4991 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.3258 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -0.6598 5.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.8204 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -2.1791 6.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -5.7253 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -5.2954 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -4.0826 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -5.5791 5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -6.5112 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -7.3137 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -2.3550 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -1.0300 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -0.5439 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -3.5538 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -1.8889 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.7883 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -4.7286 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -5.3220 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -6.2316 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -5.4266 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 4.5947 -4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 3.2596 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.0854 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.9548 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.6053 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 0.5333 -5.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 14 50 1 0 50 51 1 0 11 12 1 0 11 51 1 0 45 26 1 0 27 26 1 0 33 32 2 0 36 39 2 0 11 6 1 0 51 52 1 0 52 53 1 0 53 5 1 0 6 5 2 0 42 49 1 0 49 48 1 0 48 46 1 0 27 28 2 0 26 25 2 0 25 24 1 0 6 7 1 0 5 4 1 0 4 3 2 0 3 8 1 0 8 7 2 0 24 29 2 0 33 34 1 0 29 28 1 0 34 35 1 0 46 44 1 0 36 37 1 0 24 23 1 0 37 38 1 0 32 43 1 0 39 40 1 0 23 22 1 0 40 41 1 0 39 42 1 0 46 47 1 0 22 19 1 0 29 30 1 0 43 42 2 0 30 31 1 0 19 16 2 0 8 9 1 0 33 36 1 0 9 10 1 0 16 15 1 0 3 2 1 0 15 14 2 0 2 1 1 0 13 22 2 0 16 17 1 0 13 14 1 0 17 18 1 0 19 20 1 0 32 27 1 0 43 44 1 0 20 21 1 0 44 45 1 0 11 62 1 6 49 94 1 0 49 95 1 0 48 92 1 0 48 93 1 0 44 86 1 6 45 87 1 0 45 88 1 0 28 73 1 0 15 65 1 0 50 96 1 0 50 97 1 0 12 63 1 0 12 64 1 0 52 98 1 0 52 99 1 0 53100 1 0 53101 1 0 4 57 1 0 7 58 1 0 35 77 1 0 35 78 1 0 35 79 1 0 38 80 1 0 38 81 1 0 38 82 1 0 41 83 1 0 41 84 1 0 41 85 1 0 47 89 1 0 47 90 1 0 47 91 1 0 31 74 1 0 31 75 1 0 31 76 1 0 10 59 1 0 10 60 1 0 10 61 1 0 1 54 1 0 1 55 1 0 1 56 1 0 18 66 1 0 18 67 1 0 18 68 1 0 25 72 1 0 21 69 1 0 21 70 1 0 21 71 1 0 M END PDB for NP0025772 ((-)Thalibealine)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -6.165 -1.604 -3.541 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.187 -0.326 -2.924 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.045 0.435 -2.993 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.870 0.041 -3.645 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.741 0.874 -3.657 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.793 2.127 -3.026 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.977 2.525 -2.380 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.100 1.691 -2.360 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.282 2.003 -1.733 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.450 3.338 -1.280 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.557 3.018 -2.965 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.942 2.915 -1.548 0.00 0.00 C+0 HETATM 13 C UNK 0 0.465 3.442 -1.434 0.00 0.00 C+0 HETATM 14 C UNK 0 1.197 3.730 -2.598 0.00 0.00 C+0 HETATM 15 C UNK 0 2.507 4.236 -2.491 0.00 0.00 C+0 HETATM 16 C UNK 0 3.100 4.451 -1.244 0.00 0.00 C+0 HETATM 17 O UNK 0 4.363 4.947 -1.049 0.00 0.00 O+0 HETATM 18 C UNK 0 5.174 5.145 -2.198 0.00 0.00 C+0 HETATM 19 C UNK 0 2.362 4.162 -0.087 0.00 0.00 C+0 HETATM 20 O UNK 0 2.940 4.336 1.150 0.00 0.00 O+0 HETATM 21 C UNK 0 2.630 5.637 1.647 0.00 0.00 C+0 HETATM 22 C UNK 0 1.074 3.616 -0.179 0.00 0.00 C+0 HETATM 23 O UNK 0 0.380 3.340 0.983 0.00 0.00 O+0 HETATM 24 C UNK 0 0.316 2.008 1.351 0.00 0.00 C+0 HETATM 25 C UNK 0 1.461 1.216 1.441 0.00 0.00 C+0 HETATM 26 C UNK 0 1.360 -0.129 1.824 0.00 0.00 C+0 HETATM 27 C UNK 0 0.120 -0.690 2.190 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.021 0.126 2.070 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.938 1.466 1.667 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.013 2.311 1.551 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.306 1.717 1.550 0.00 0.00 C+0 HETATM 32 C UNK 0 0.081 -2.108 2.649 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.904 -2.635 3.513 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.897 -1.832 4.029 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.515 -1.359 5.323 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.924 -3.998 3.857 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.934 -4.479 4.655 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.021 -4.912 3.837 0.00 0.00 C+0 HETATM 39 C UNK 0 0.102 -4.844 3.434 0.00 0.00 C+0 HETATM 40 O UNK 0 0.143 -6.177 3.762 0.00 0.00 O+0 HETATM 41 C UNK 0 0.233 -6.383 5.172 0.00 0.00 C+0 HETATM 42 C UNK 0 1.114 -4.353 2.598 0.00 0.00 C+0 HETATM 43 C UNK 0 1.124 -2.986 2.232 0.00 0.00 C+0 HETATM 44 C UNK 0 2.247 -2.426 1.342 0.00 0.00 C+0 HETATM 45 C UNK 0 2.594 -1.003 1.848 0.00 0.00 C+0 HETATM 46 N UNK 0 3.452 -3.300 1.292 0.00 0.00 N+0 HETATM 47 C UNK 0 4.406 -2.858 0.269 0.00 0.00 C+0 HETATM 48 C UNK 0 3.042 -4.682 1.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.236 -5.259 2.161 0.00 0.00 C+0 HETATM 50 C UNK 0 0.571 3.590 -3.968 0.00 0.00 C+0 HETATM 51 N UNK 0 -0.600 2.713 -4.049 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.258 1.287 -4.068 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.500 0.448 -4.404 0.00 0.00 C+0 HETATM 54 H UNK 0 -6.013 -1.519 -4.622 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.410 -2.252 -3.083 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.143 -2.070 -3.380 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.805 -0.914 -4.156 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.989 3.488 -1.881 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.315 4.057 -2.095 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.778 3.556 -0.444 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.477 3.440 -0.915 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.894 4.052 -3.128 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.931 1.865 -1.230 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.586 3.470 -0.854 0.00 0.00 H+0 HETATM 65 H UNK 0 3.040 4.470 -3.409 0.00 0.00 H+0 HETATM 66 H UNK 0 6.158 5.482 -1.858 0.00 0.00 H+0 HETATM 67 H UNK 0 4.759 5.928 -2.841 0.00 0.00 H+0 HETATM 68 H UNK 0 5.316 4.211 -2.751 0.00 0.00 H+0 HETATM 69 H UNK 0 3.019 6.420 0.988 0.00 0.00 H+0 HETATM 70 H UNK 0 3.115 5.746 2.622 0.00 0.00 H+0 HETATM 71 H UNK 0 1.551 5.763 1.791 0.00 0.00 H+0 HETATM 72 H UNK 0 2.436 1.638 1.214 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.992 -0.304 2.289 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.388 0.940 0.783 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.031 2.499 1.309 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.557 1.326 2.541 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.285 -0.660 5.662 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.561 -0.820 5.288 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.461 -2.179 6.047 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.716 -5.725 3.168 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.804 -5.295 4.498 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.443 -4.083 3.259 0.00 0.00 H+0 HETATM 83 H UNK 0 0.774 -5.579 5.685 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.765 -6.511 5.601 0.00 0.00 H+0 HETATM 85 H UNK 0 0.786 -7.314 5.335 0.00 0.00 H+0 HETATM 86 H UNK 0 1.821 -2.355 0.329 0.00 0.00 H+0 HETATM 87 H UNK 0 2.990 -1.030 2.872 0.00 0.00 H+0 HETATM 88 H UNK 0 3.356 -0.544 1.210 0.00 0.00 H+0 HETATM 89 H UNK 0 5.250 -3.554 0.205 0.00 0.00 H+0 HETATM 90 H UNK 0 4.845 -1.889 0.521 0.00 0.00 H+0 HETATM 91 H UNK 0 3.947 -2.788 -0.724 0.00 0.00 H+0 HETATM 92 H UNK 0 2.458 -4.729 0.070 0.00 0.00 H+0 HETATM 93 H UNK 0 3.922 -5.322 0.858 0.00 0.00 H+0 HETATM 94 H UNK 0 1.837 -6.232 1.848 0.00 0.00 H+0 HETATM 95 H UNK 0 2.898 -5.427 3.020 0.00 0.00 H+0 HETATM 96 H UNK 0 0.266 4.595 -4.290 0.00 0.00 H+0 HETATM 97 H UNK 0 1.327 3.260 -4.691 0.00 0.00 H+0 HETATM 98 H UNK 0 0.498 1.085 -4.837 0.00 0.00 H+0 HETATM 99 H UNK 0 0.171 0.955 -3.115 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.282 -0.605 -4.190 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.711 0.533 -5.478 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 3 1 CONECT 3 4 8 2 CONECT 4 5 3 57 CONECT 5 53 6 4 CONECT 6 11 5 7 CONECT 7 6 8 58 CONECT 8 3 7 9 CONECT 9 8 10 CONECT 10 9 59 60 61 CONECT 11 12 51 6 62 CONECT 12 13 11 63 64 CONECT 13 12 22 14 CONECT 14 50 15 13 CONECT 15 16 14 65 CONECT 16 19 15 17 CONECT 17 16 18 CONECT 18 17 66 67 68 CONECT 19 22 16 20 CONECT 20 19 21 CONECT 21 20 69 70 71 CONECT 22 23 19 13 CONECT 23 24 22 CONECT 24 25 29 23 CONECT 25 26 24 72 CONECT 26 45 27 25 CONECT 27 26 28 32 CONECT 28 27 29 73 CONECT 29 24 28 30 CONECT 30 29 31 CONECT 31 30 74 75 76 CONECT 32 33 43 27 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 77 78 79 CONECT 36 39 37 33 CONECT 37 36 38 CONECT 38 37 80 81 82 CONECT 39 36 40 42 CONECT 40 39 41 CONECT 41 40 83 84 85 CONECT 42 49 39 43 CONECT 43 32 42 44 CONECT 44 46 43 45 86 CONECT 45 26 44 87 88 CONECT 46 48 44 47 CONECT 47 46 89 90 91 CONECT 48 49 46 92 93 CONECT 49 42 48 94 95 CONECT 50 14 51 96 97 CONECT 51 50 11 52 CONECT 52 51 53 98 99 CONECT 53 52 5 100 101 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 4 CONECT 58 7 CONECT 59 10 CONECT 60 10 CONECT 61 10 CONECT 62 11 CONECT 63 12 CONECT 64 12 CONECT 65 15 CONECT 66 18 CONECT 67 18 CONECT 68 18 CONECT 69 21 CONECT 70 21 CONECT 71 21 CONECT 72 25 CONECT 73 28 CONECT 74 31 CONECT 75 31 CONECT 76 31 CONECT 77 35 CONECT 78 35 CONECT 79 35 CONECT 80 38 CONECT 81 38 CONECT 82 38 CONECT 83 41 CONECT 84 41 CONECT 85 41 CONECT 86 44 CONECT 87 45 CONECT 88 45 CONECT 89 47 CONECT 90 47 CONECT 91 47 CONECT 92 48 CONECT 93 48 CONECT 94 49 CONECT 95 49 CONECT 96 50 CONECT 97 50 CONECT 98 52 CONECT 99 52 CONECT 100 53 CONECT 101 53 MASTER 0 0 0 0 0 0 0 0 101 0 216 0 END SMILES for NP0025772 ((-)Thalibealine)[H]C1=C2C(=C([H])C(OC3=C4C(=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C5=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C5[H])[C@@]3([H])C4([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H] INCHI for NP0025772 ((-)Thalibealine)InChI=1S/C42H48N2O9/c1-43-12-11-25-36-30(43)14-23-16-34(33(47-4)20-27(23)37(36)41(51-8)42(52-9)38(25)49-6)53-39-28-18-29-26-19-32(46-3)31(45-2)15-22(26)10-13-44(29)21-24(28)17-35(48-5)40(39)50-7/h15-17,19-20,29-30H,10-14,18,21H2,1-9H3/t29-,30-/m1/s1 3D Structure for NP0025772 ((-)Thalibealine) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H48N2O9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 724.8510 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 724.33598 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C2C(=C([H])C(OC3=C4C(=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C5=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C5[H])[C@@]3([H])C4([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H48N2O9/c1-43-12-11-25-36-30(43)14-23-16-34(33(47-4)20-27(23)37(36)41(51-8)42(52-9)38(25)49-6)53-39-28-18-29-26-19-32(46-3)31(45-2)15-22(26)10-13-44(29)21-24(28)17-35(48-5)40(39)50-7/h15-17,19-20,29-30H,10-14,18,21H2,1-9H3/t29-,30-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AFLFUXQTWZZMDX-LOYHVIPDSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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