Record Information |
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Version | 1.0 |
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Created at | 2024-05-11 22:25:50 UTC |
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Updated at | 2024-05-11 22:31:51 UTC |
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NP-MRD ID | NP0333162 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cannabifolin I |
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Description | Not Available |
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Structure | COC1=CC(=CC=C1O[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C21H22O11/c1-29-14-8-11(19(26)27)4-7-13(14)31-21-18(25)17(24)16(23)15(32-21)9-30-20(28)10-2-5-12(22)6-3-10/h2-8,15-18,21-25H,9H2,1H3,(H,26,27)/t15-,16-,17+,18-,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22O11 |
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Average Mass | 450.3960 Da |
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Monoisotopic Mass | 450.11621 Da |
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IUPAC Name | 3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}benzoic acid |
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Traditional Name | 3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C21H22O11/c1-29-14-8-11(19(26)27)4-7-13(14)31-21-18(25)17(24)16(23)15(32-21)9-30-20(28)10-2-5-12(22)6-3-10/h2-8,15-18,21-25H,9H2,1H3,(H,26,27)/t15-,16-,17+,18-,21-/m1/s1 |
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InChI Key | ZTTXMIUKGSPRFH-ZIKOTGLESA-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 NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental) | huohuixia1989@163.com | Not Available | Not Available | 2024-05-11 | 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, simulated) | Not Available | Not Available | Not Available | 2024-05-11 | 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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General References | - Sun J, Li M, Wang Y, Chang C, Pei Y, Zeng K, Zhao Y, Zheng J, Song Y, Tu P, Huo H, Li J: Phenolic Glucosides from the Leaves of Vitex negundo var. cannabifolia. Chem Biodivers. 2022 Nov;19(11):e202200652. doi: 10.1002/cbdv.202200652. Epub 2022 Oct 10. [PubMed:36129755 ]
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