Record Information |
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Version | 1.0 |
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Created at | 2023-12-19 16:01:13 UTC |
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Updated at | 2024-05-05 00:32:23 UTC |
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NP-MRD ID | NP0332239 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1β-hydroxy-11α-methoxyolean-12-en-3-one |
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Description | Not Available |
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Structure | [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](OC)[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C[C@@H](O)[C@]21C InChI=1S/C31H50O3/c1-26(2)12-13-28(5)14-15-29(6)19(20(28)18-26)16-21(34-9)25-30(29,7)11-10-22-27(3,4)23(32)17-24(33)31(22,25)8/h16,20-22,24-25,33H,10-15,17-18H2,1-9H3/t20-,21+,22-,24+,25-,28+,29+,30+,31+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H50O3 |
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Average Mass | 470.7380 Da |
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Monoisotopic Mass | 470.37600 Da |
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IUPAC Name | (1R,4aR,6aR,6bS,8aR,12aR,14R,14aS,14bS)-1-hydroxy-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one |
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Traditional Name | (1R,4aR,6aR,6bS,8aR,12aR,14R,14aS,14bS)-1-hydroxy-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](OC)[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C[C@@H](O)[C@]21C |
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InChI Identifier | InChI=1S/C31H50O3/c1-26(2)12-13-28(5)14-15-29(6)19(20(28)18-26)16-21(34-9)25-30(29,7)11-10-22-27(3,4)23(32)17-24(33)31(22,25)8/h16,20-22,24-25,33H,10-15,17-18H2,1-9H3/t20-,21+,22-,24+,25-,28+,29+,30+,31+/m0/s1 |
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InChI Key | MEZFFIMWMJAUIR-SZAUPFOJSA-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, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | 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, 700.204323735, CDCl3, simulated) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum |
| 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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