Record Information |
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Version | 1.0 |
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Created at | 2024-02-15 20:03:56 UTC |
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Updated at | 2024-04-19 10:10:01 UTC |
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NP-MRD ID | NP0332509 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,3-Epoxyrubescin H |
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Description | Not Available |
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Structure | C[C@@]12C3C4=C5[C@](C)(CO4)[C@H]4O[C@H]4C(=O)[C@]5(C)[C@@]11O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)C231)C1=COC=C1 InChI=1S/C26H28O6/c1-21-10-30-15-17(21)23(3,19(28)16-20(21)31-16)26-14(32-26)8-22(2)12(11-5-6-29-9-11)7-13(27)25(22)18(15)24(25,26)4/h5-6,9,12-14,16,18,20,27H,7-8,10H2,1-4H3/t12-,13+,14-,16-,18?,20-,21-,22-,23+,24-,25?,26+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H28O6 |
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Average Mass | 436.5040 Da |
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Monoisotopic Mass | 436.18859 Da |
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IUPAC Name | (1S,2S,4S,6S,7R,9R,11S,16R,17R,19R)-7-(furan-3-yl)-9-hydroxy-1,6,11,16-tetramethyl-3,14,18-trioxaoctacyclo[11.7.1.0^{2,4}.0^{2,11}.0^{6,10}.0^{10,12}.0^{16,21}.0^{17,19}]henicos-13(21)-en-20-one |
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Traditional Name | (1S,2S,4S,6S,7R,9R,11S,16R,17R,19R)-7-(furan-3-yl)-9-hydroxy-1,6,11,16-tetramethyl-3,14,18-trioxaoctacyclo[11.7.1.0^{2,4}.0^{2,11}.0^{6,10}.0^{10,12}.0^{16,21}.0^{17,19}]henicos-13(21)-en-20-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12C3C4=C5[C@](C)(CO4)[C@H]4O[C@H]4C(=O)[C@]5(C)[C@@]11O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)C231)C1=COC=C1 |
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InChI Identifier | InChI=1S/C26H28O6/c1-21-10-30-15-17(21)23(3,19(28)16-20(21)31-16)26-14(32-26)8-22(2)12(11-5-6-29-9-11)7-13(27)25(22)18(15)24(25,26)4/h5-6,9,12-14,16,18,20,27H,7-8,10H2,1-4H3/t12-,13+,14-,16-,18?,20-,21-,22-,23+,24-,25?,26+/m0/s1 |
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InChI Key | CAVCUONDZKLHSL-MOVHEPJRSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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COSY NMR | [Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | 1D NMR | [Carbon13, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | HMQC NMR | [Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | 1D NMR | [Proton, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | HMBC NMR | [Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | NOESY NMR | [Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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