Record Information |
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Version | 1.0 |
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Created at | 2024-02-15 20:04:31 UTC |
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Updated at | 2024-04-19 10:10:03 UTC |
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NP-MRD ID | NP0332510 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Rubescin O |
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Description | Not Available |
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Structure | [H][C@]12[C@H]3OC[C@]1(C)C=CC(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@H]4O[C@@]14[C@]2(C)[C@@H]3OC(=O)C1=CC=CC=C1)C1=COC=C1 InChI=1S/C33H34O7/c1-28-12-10-21(34)30(3)25(28)24(37-17-28)26(38-27(35)18-8-6-5-7-9-18)31(4)32-22(39-32)14-20(19-11-13-36-16-19)29(32,2)15-23-33(30,31)40-23/h5-13,16,20,22-26H,14-15,17H2,1-4H3/t20-,22+,23-,24+,25-,26+,28-,29-,30-,31-,32+,33+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H34O7 |
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Average Mass | 542.6280 Da |
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Monoisotopic Mass | 542.23045 Da |
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IUPAC Name | (1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,21S)-7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicos-18-en-13-yl benzoate |
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Traditional Name | (1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,21S)-7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicos-18-en-13-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12[C@H]3OC[C@]1(C)C=CC(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@H]4O[C@@]14[C@]2(C)[C@@H]3OC(=O)C1=CC=CC=C1)C1=COC=C1 |
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InChI Identifier | InChI=1S/C33H34O7/c1-28-12-10-21(34)30(3)25(28)24(37-17-28)26(38-27(35)18-8-6-5-7-9-18)31(4)32-22(39-32)14-20(19-11-13-36-16-19)29(32,2)15-23-33(30,31)40-23/h5-13,16,20,22-26H,14-15,17H2,1-4H3/t20-,22+,23-,24+,25-,26+,28-,29-,30-,31-,32+,33+/m0/s1 |
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InChI Key | DHLDTTSSYDCWEF-OUJBNORMSA-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 | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | HMQC NMR | [1H, 13C] 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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