Record Information |
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Version | 1.0 |
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Created at | 2023-11-10 08:00:47 UTC |
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Updated at | 2024-05-03 22:27:38 UTC |
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NP-MRD ID | NP0332102 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Perisepiumoside A1 |
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Description | Not Available |
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Structure | [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C33H50O12/c1-15(19-6-7-20-18-5-4-16-12-17(35)8-10-32(16,2)21(18)9-11-33(19,20)3)43-31-29(41)27(39)25(37)23(45-31)14-42-30-28(40)26(38)24(36)22(13-34)44-30/h4-5,12,15,18-31,34,36-41H,6-11,13-14H2,1-3H3/t15-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H50O12 |
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Average Mass | 638.7510 Da |
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Monoisotopic Mass | 638.33023 Da |
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IUPAC Name | (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(1R)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one |
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Traditional Name | (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(1R)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}ethyl]-1H,2H,3H,3aH,3bH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C33H50O12/c1-15(19-6-7-20-18-5-4-16-12-17(35)8-10-32(16,2)21(18)9-11-33(19,20)3)43-31-29(41)27(39)25(37)23(45-31)14-42-30-28(40)26(38)24(36)22(13-34)44-30/h4-5,12,15,18-31,34,36-41H,6-11,13-14H2,1-3H3/t15-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33-/m1/s1 |
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InChI Key | BHMQHAKPSPSJSW-HHAGFKCGSA-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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1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2024-05-03 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 13817760547@163.com | jinan university | Shu Zhiheng | 2023-11-10 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.15468117, C5D5deposition_typeN, simulated) | 13817760547@163.com | jinan university | Shu Zhiheng | 2024-05-03 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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sepium | | |
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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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