Record Information |
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Version | 1.0 |
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Created at | 2022-12-25 08:00:34 UTC |
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Updated at | 2024-04-19 09:40:37 UTC |
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NP-MRD ID | NP0331422 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Rubellapene A |
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Description | Not Available |
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Structure | COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](C)CCC2=C1CCC[C@]2(C)C(O)=O InChI=1S/C21H32O4/c1-14(13-18(22)25-5)10-12-20(3)15(2)8-9-17-16(20)7-6-11-21(17,4)19(23)24/h13,15H,6-12H2,1-5H3,(H,23,24)/b14-13+/t15-,20+,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O4 |
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Average Mass | 348.4830 Da |
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Monoisotopic Mass | 348.23006 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](C)CCC2=C1CCC[C@]2(C)C(O)=O |
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InChI Identifier | InChI=1S/C21H32O4/c1-14(13-18(22)25-5)10-12-20(3)15(2)8-9-17-16(20)7-6-11-21(17,4)19(23)24/h13,15H,6-12H2,1-5H3,(H,23,24)/b14-13+/t15-,20+,21+/m1/s1 |
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InChI Key | QCTDSGSDRYIEHB-SBBNKUNMSA-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wuaizhi@gzucm.edu.cn | Not Available | Not Available | 2022-12-25 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.16 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.63 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.63 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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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