Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:04:38 UTC |
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Updated at | 2021-07-15 17:34:20 UTC |
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NP-MRD ID | NP0020689 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pyonitrin D |
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Provided By | NPAtlas |
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Description | Pyonitrin D is found in Pseudomonas protegens. It was first documented in 2019 (PMID: 31600443). Based on a literature review very few articles have been published on 2-(4-{1,6-dichloro-3H-pyrrolo[2,3-c]quinolin-4-yl}-1,3-thiazol-2-yl)phenol. |
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Structure | [H]OC1=C([H])C([H])=C([H])C([H])=C1C1=NC(=C([H])S1)C1=NC2=C(Cl)C([H])=C([H])C([H])=C2C2=C1N([H])C([H])=C2Cl InChI=1S/C20H11Cl2N3OS/c21-12-6-3-5-11-16-13(22)8-23-19(16)18(25-17(11)12)14-9-27-20(24-14)10-4-1-2-7-15(10)26/h1-9,23,26H |
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Synonyms | Not Available |
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Chemical Formula | C20H11Cl2N3OS |
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Average Mass | 412.2900 Da |
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Monoisotopic Mass | 410.99999 Da |
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IUPAC Name | 2-(4-{1,6-dichloro-3H-pyrrolo[2,3-c]quinolin-4-yl}-1,3-thiazol-2-yl)phenol |
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Traditional Name | 2-(4-{1,6-dichloro-3H-pyrrolo[2,3-c]quinolin-4-yl}-1,3-thiazol-2-yl)phenol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=CC=C1C1=NC(=CS1)C1=NC2=C(Cl)C=CC=C2C2=C1NC=C2Cl |
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InChI Identifier | InChI=1S/C20H11Cl2N3OS/c21-12-6-3-5-11-16-13(22)8-23-19(16)18(25-17(11)12)14-9-27-20(24-14)10-4-1-2-7-15(10)26/h1-9,23,26H |
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InChI Key | SUEYFBRHOFKAFG-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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