Record Information |
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Version | 1.0 |
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Created at | 2023-12-19 16:02:13 UTC |
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Updated at | 2024-05-05 00:32:26 UTC |
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NP-MRD ID | NP0332241 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene |
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Description | Not Available |
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Structure | [H]C(=O)O[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=C[C@@H](OO)[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2 InChI=1S/C30H48O5/c1-18-8-13-30(34-17-31)15-14-28(6)20(24(30)19(18)2)16-21(35-33)25-27(5)11-10-23(32)26(3,4)22(27)9-12-29(25,28)7/h16-19,21-25,32-33H,8-15H2,1-7H3/t18-,19+,21-,22+,23+,24+,25-,27+,28-,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O5 |
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Average Mass | 488.7090 Da |
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Monoisotopic Mass | 488.35017 Da |
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IUPAC Name | (1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-13-hydroperoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl formate |
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Traditional Name | (1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-13-hydroperoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-4a-yl formate |
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CAS Registry Number | Not Available |
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SMILES | [H]C(=O)O[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=C[C@@H](OO)[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2 |
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InChI Identifier | InChI=1S/C30H48O5/c1-18-8-13-30(34-17-31)15-14-28(6)20(24(30)19(18)2)16-21(35-33)25-27(5)11-10-23(32)26(3,4)22(27)9-12-29(25,28)7/h16-19,21-25,32-33H,8-15H2,1-7H3/t18-,19+,21-,22+,23+,24+,25-,27+,28-,29-,30+/m1/s1 |
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InChI Key | AXTHQUGJLWQDRS-SDWUTDEYSA-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 NMR | 1H NMR Spectrum (1D, 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_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 | HMBC 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 | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 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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