Record Information |
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Version | 1.0 |
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Created at | 2024-05-03 06:37:42 UTC |
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Updated at | 2024-05-05 00:32:30 UTC |
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NP-MRD ID | NP0333001 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | grisechelin I |
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Description | Not Available |
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Structure | [H][C@]1(CSC(=N1)C1=CSC(=N1)C1=NC2=CC=CC=C2C=C1O)C(N)=O InChI=1S/C16H12N4O2S2/c17-14(22)10-6-23-15(19-10)11-7-24-16(20-11)13-12(21)5-8-3-1-2-4-9(8)18-13/h1-5,7,10,21H,6H2,(H2,17,22)/t10-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H12N4O2S2 |
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Average Mass | 356.4200 Da |
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Monoisotopic Mass | 356.04017 Da |
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IUPAC Name | (4R)-2-[2-(3-hydroxyquinolin-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide |
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Traditional Name | (4R)-2-[2-(3-hydroxyquinolin-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(CSC(=N1)C1=CSC(=N1)C1=NC2=CC=CC=C2C=C1O)C(N)=O |
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InChI Identifier | InChI=1S/C16H12N4O2S2/c17-14(22)10-6-23-15(19-10)11-7-24-16(20-11)13-12(21)5-8-3-1-2-4-9(8)18-13/h1-5,7,10,21H,6H2,(H2,17,22)/t10-/m0/s1 |
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InChI Key | NKKFUAQFDQFFRY-JTQLQIEISA-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, C2D6OS, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, 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, C2D6OS, 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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