Record Information |
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Version | 1.0 |
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Created at | 2024-05-03 06:56:45 UTC |
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Updated at | 2024-05-05 00:32:33 UTC |
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NP-MRD ID | NP0333006 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | grisechelin N |
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Description | Not Available |
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Structure | CC(=O)\C=C\C1=CSC(=N1)C1=NC2=CC=C(Cl)C=C2C(Cl)=C1O InChI=1S/C16H10Cl2N2O2S/c1-8(21)2-4-10-7-23-16(19-10)14-15(22)13(18)11-6-9(17)3-5-12(11)20-14/h2-7,22H,1H3/b4-2+ |
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Synonyms | Not Available |
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Chemical Formula | C16H10Cl2N2O2S |
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Average Mass | 365.2300 Da |
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Monoisotopic Mass | 363.98400 Da |
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IUPAC Name | (3E)-4-[2-(4,6-dichloro-3-hydroxyquinolin-2-yl)-1,3-thiazol-4-yl]but-3-en-2-one |
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Traditional Name | (3E)-4-[2-(4,6-dichloro-3-hydroxyquinolin-2-yl)-1,3-thiazol-4-yl]but-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)\C=C\C1=CSC(=N1)C1=NC2=CC=C(Cl)C=C2C(Cl)=C1O |
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InChI Identifier | InChI=1S/C16H10Cl2N2O2S/c1-8(21)2-4-10-7-23-16(19-10)14-15(22)13(18)11-6-9(17)3-5-12(11)20-14/h2-7,22H,1H3/b4-2+ |
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InChI Key | BLAUPTCORULDOG-DUXPYHPUSA-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, 700 MHz, CDCl3, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, CDCl3, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, CDCl3, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | 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, 700.18490126, CDCl3, simulated) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-03 | 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 | - Liu W, Zhai S, Zhang L, Chen Y, Liu Z, Ma W, Zhang T, Zhang W, Ma L, Zhang C, Zhang W: Expanding the Chemical Diversity of Grisechelins via Heterologous Expression. J Nat Prod. 2024 Feb 23;87(2):371-380. doi: 10.1021/acs.jnatprod.3c01132. Epub 2024 Feb 1. [PubMed:38301035 ]
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