Record Information |
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Version | 1.0 |
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Created at | 2022-12-22 05:22:10 UTC |
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Updated at | 2024-04-19 09:35:08 UTC |
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NP-MRD ID | NP0331271 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cipacinerasin B |
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Description | Not Available |
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Structure | [H][C@]12C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C[C@@]1(O)C(=O)CC[C@@]3(C)[C@@H](OC(=O)C[C@]13O2)C1=COC=C1 InChI=1S/C27H36O9/c1-23(2)16(10-20(30)33-5)24(3)14-26(32)17(28)6-8-25(4)22(15-7-9-34-13-15)35-21(31)12-27(25,26)36-19(24)11-18(23)29/h7,9,13,16,18-19,22,29,32H,6,8,10-12,14H2,1-5H3/t16-,18+,19-,22-,24+,25-,26+,27+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H36O9 |
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Average Mass | 504.5760 Da |
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Monoisotopic Mass | 504.23593 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 | [H][C@]12C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C[C@@]1(O)C(=O)CC[C@@]3(C)[C@@H](OC(=O)C[C@]13O2)C1=COC=C1 |
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InChI Identifier | InChI=1S/C27H36O9/c1-23(2)16(10-20(30)33-5)24(3)14-26(32)17(28)6-8-25(4)22(15-7-9-34-13-15)35-21(31)12-27(25,26)36-19(24)11-18(23)29/h7,9,13,16,18-19,22,29,32H,6,8,10-12,14H2,1-5H3/t16-,18+,19-,22-,24+,25-,26+,27+/m0/s1 |
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InChI Key | OQBVXMCYJJENTL-XRBKYAIZSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wdpan@163.com | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wdpan@163.com | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wdpan@163.com | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wdpan@163.com | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | wdpan@163.com | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | wdpan@163.com | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.92 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13 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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