Record Information |
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Version | 1.0 |
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Created at | 2023-12-19 16:00:59 UTC |
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Updated at | 2024-05-05 00:32:24 UTC |
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NP-MRD ID | NP0332238 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11α-hydroxy-urs-1,12-dien-3-one |
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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[C@@H](O)[C@]2([H])[C@@]3(C)C=CC(=O)C(C)(C)[C@]3([H])CC[C@@]12C InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,17-19,21-22,24-25,31H,9-10,12,14-16H2,1-8H3/t18-,19+,21-,22+,24+,25-,27-,28+,29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O2 |
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Average Mass | 438.6960 Da |
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Monoisotopic Mass | 438.34978 Da |
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IUPAC Name | (4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-one |
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Traditional Name | (4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicen-3-one |
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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[C@@H](O)[C@]2([H])[C@@]3(C)C=CC(=O)C(C)(C)[C@]3([H])CC[C@@]12C |
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InChI Identifier | InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,17-19,21-22,24-25,31H,9-10,12,14-16H2,1-8H3/t18-,19+,21-,22+,24+,25-,27-,28+,29-,30-/m1/s1 |
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InChI Key | HQXOSIICWNFEEP-QIFGSMJJSA-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 | COSY NMR | [1H, 1H] 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 | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 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 | HSQC NMR | [1H, 13C] 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 | 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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