Record Information |
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Version | 1.0 |
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Created at | 2024-02-22 00:06:39 UTC |
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Updated at | 2024-05-02 04:36:29 UTC |
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NP-MRD ID | NP0332533 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Prisconnatanone Q |
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Description | Not Available |
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Structure | COC1=CC=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)C3)C(=O)C2=C1OC InChI=1S/C17H18O6/c1-17(21)7-10-9(6-12(17)18)15(20)13-8(14(10)19)4-5-11(22-2)16(13)23-3/h4-5,12,18,21H,6-7H2,1-3H3/t12-,17+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O6 |
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Average Mass | 318.3250 Da |
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Monoisotopic Mass | 318.11034 Da |
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IUPAC Name | (2S,3R)-2,3-dihydroxy-5,6-dimethoxy-2-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione |
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Traditional Name | (6S,7R)-6,7-dihydroxy-1,2-dimethoxy-6-methyl-7,8-dihydro-5H-anthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)C3)C(=O)C2=C1OC |
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InChI Identifier | InChI=1S/C17H18O6/c1-17(21)7-10-9(6-12(17)18)15(20)13-8(14(10)19)4-5-11(22-2)16(13)23-3/h4-5,12,18,21H,6-7H2,1-3H3/t12-,17+/m1/s1 |
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InChI Key | UYGHIBWQCFSVMK-PXAZEXFGSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-02-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-02-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.132470967 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.623834034 MHz, CD3OD, 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 | |
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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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