| Record Information |
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| Version | 2.0 |
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| Created at | 2025-06-09 18:13:58 UTC |
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| Updated at | 2025-07-24 18:38:59 UTC |
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| NP-MRD ID | NP0351143 |
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| Natural Product DOI | https://doi.org/10.57994/4132 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-((dimethylamino)methyl)-5,8,9-trihydroxy-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-4-yl isobutyrate |
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| Description | Based on a literature review very few articles have been published on (3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-((dimethylamino)methyl)-5,8,9-trihydroxy-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-4-yl isobutyrate. |
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| Structure | [H][C@@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](CN(C)C)C(=O)O[C@@H]3[C@H](O)[C@]1(C)[C@@H](O)CC[C@]2(C)O InChI=1S/C21H35NO7/c1-10(2)18(25)28-14-13-11(9-22(5)6)19(26)29-15(13)17(24)21(4)12(23)7-8-20(3,27)16(14)21/h10-17,23-24,27H,7-9H2,1-6H3/t11-,12+,13+,14+,15+,16+,17+,20+,21-/m1/s1 |
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| Synonyms | | Value | Source |
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| (3S,3AS,4S,4as,5S,8S,8as,9R,9as)-3-((dimethylamino)methyl)-5,8,9-trihydroxy-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-4-yl isobutyric acid | Generator |
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| Chemical Formula | C21H35NO7 |
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| Average Mass | 413.5110 Da |
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| Monoisotopic Mass | 413.24135 Da |
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| IUPAC Name | (3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-[(dimethylamino)methyl]-5,8,9-trihydroxy-5,8a-dimethyl-2-oxo-dodecahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate |
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| Traditional Name | (3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-[(dimethylamino)methyl]-5,8,9-trihydroxy-5,8a-dimethyl-2-oxo-octahydro-3H-naphtho[2,3-b]furan-4-yl 2-methylpropanoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](CN(C)C)C(=O)O[C@@H]3[C@H](O)[C@]1(C)[C@@H](O)CC[C@]2(C)O |
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| InChI Identifier | InChI=1S/C21H35NO7/c1-10(2)18(25)28-14-13-11(9-22(5)6)19(26)29-15(13)17(24)21(4)12(23)7-8-20(3,27)16(14)21/h10-17,23-24,27H,7-9H2,1-6H3/t11-,12+,13+,14+,15+,16+,17+,20+,21-/m1/s1 |
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| InChI Key | OGONJHLNEOJOPT-LNDKCMPVSA-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, 400 MHz, CDCl3, experimental) | 1479034609@qq.com | Hainan Normal University | 1479034609@qq.com | 2025-06-08 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 1479034609@qq.com | Hainan Normal University | 1479034609@qq.com | 2025-06-08 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 1479034609@qq.com | Hainan Normal University | 1479034609@qq.com | 2025-06-08 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 1479034609@qq.com | Hainan Normal University | 1479034609@qq.com | 2025-06-08 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | 1479034609@qq.com | Hainan Normal University | 1479034609@qq.com | 2025-06-08 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 1479034609@qq.com | Hainan Normal University | 1479034609@qq.com | 2025-06-08 | 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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