Record Information |
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Version | 1.0 |
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Created at | 2023-11-23 12:07:21 UTC |
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Updated at | 2024-05-09 14:00:45 UTC |
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NP-MRD ID | NP0332136 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11α-methoxy-3β,12-dihydroxyurs-12-en-23-oic acid methyl ester |
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Description | Not Available |
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Structure | [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=C(O)[C@@H](OC)[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C InChI=1S/C32H52O5/c1-18-10-13-28(3)16-17-30(5)23(22(28)19(18)2)24(34)25(36-8)26-29(4)14-12-21(33)32(7,27(35)37-9)20(29)11-15-31(26,30)6/h18-22,25-26,33-34H,10-17H2,1-9H3/t18-,19+,20-,21+,22+,25-,26-,28-,29+,30-,31-,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H52O5 |
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Average Mass | 516.7630 Da |
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Monoisotopic Mass | 516.38147 Da |
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IUPAC Name | methyl (3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate |
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Traditional Name | methyl (3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=C(O)[C@@H](OC)[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C |
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InChI Identifier | InChI=1S/C32H52O5/c1-18-10-13-28(3)16-17-30(5)23(22(28)19(18)2)24(34)25(36-8)26-29(4)14-12-21(33)32(7,27(35)37-9)20(29)11-15-31(26,30)6/h18-22,25-26,33-34H,10-17H2,1-9H3/t18-,19+,20-,21+,22+,25-,26-,28-,29+,30-,31-,32+/m1/s1 |
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InChI Key | IMXGEVUEQBIRGN-ZWZUHBLNSA-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, 126 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | 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 | |
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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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