Record Information |
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Version | 1.0 |
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Created at | 2024-01-30 08:15:47 UTC |
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Updated at | 2024-04-19 10:08:24 UTC |
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NP-MRD ID | NP0332454 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Favolasin B |
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Description | Not Available |
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Structure | COC(=O)C1=C(C)C(OC)=CC(=C1)C1=CC(OC)=C(Cl)C=C1 InChI=1S/C17H17ClO4/c1-10-13(17(19)22-4)7-12(9-15(10)20-2)11-5-6-14(18)16(8-11)21-3/h5-9H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H17ClO4 |
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Average Mass | 320.7700 Da |
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Monoisotopic Mass | 320.08154 Da |
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IUPAC Name | methyl 4'-chloro-3',5-dimethoxy-4-methyl-[1,1'-biphenyl]-3-carboxylate |
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Traditional Name | methyl 4'-chloro-3',5-dimethoxy-4-methyl-[1,1'-biphenyl]-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C(C)C(OC)=CC(=C1)C1=CC(OC)=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C17H17ClO4/c1-10-13(17(19)22-4)7-12(9-15(10)20-2)11-5-6-14(18)16(8-11)21-3/h5-9H,1-4H3 |
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InChI Key | BOTZVCJZZYMZMZ-UHFFFAOYSA-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, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | jittra.kor@biotec.or.th | Not Available | Jittra Kornsakulkarn | 2024-01-30 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.034200252 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.746474097 MHz, C3D6O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.746474097 MHz, C3D6O, 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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