Record Information |
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Version | 1.0 |
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Created at | 2024-01-09 12:18:31 UTC |
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Updated at | 2024-09-03 04:18:53 UTC |
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NP-MRD ID | NP0332349 |
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DOI | https://doi.org/10.57994/1551 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Prugosene A3-compound 3 in CD3OD |
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Description | Not Available |
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Structure | [H][C@@]12OC(=O)C(C)(C(=O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)C(C)=C[C@@]1(C)O InChI=1S/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,23+,24+,26+,27+,28?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H36O5 |
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Average Mass | 452.5910 Da |
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Monoisotopic Mass | 452.25627 Da |
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IUPAC Name | (1R,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2R,3R,6S)-3-hydroxy-3,5,6-trimethyl-3,6-dihydro-2H-pyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
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Traditional Name | (1R,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2R,3R,6S)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12OC(=O)C(C)(C(=O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)C(C)=C[C@@]1(C)O |
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InChI Identifier | InChI=1S/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,23+,24+,26+,27+,28?/m0/s1 |
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InChI Key | CVXQCMWFBBVLLA-ZIKIITDGSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | 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, 400.133121014, CD3OD, simulated) | 838071903@qq.com | jinan university | FuLong Lin | 2024-05-02 | 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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