Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 23:57:12 UTC |
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Updated at | 2022-09-07 23:57:13 UTC |
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NP-MRD ID | NP0258476 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-bromo-n-[(2r)-3-[(4z)-2,5-dihydroxyimidazol-4-ylidene]-2-hydroxypropyl]-1h-pyrrole-2-carboxamide |
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Description | 4-Bromo-N-[(2R)-3-[(4Z)-2,5-dihydroxy-4H-imidazol-4-ylidene]-2-hydroxypropyl]-1H-pyrrole-2-carboxamide belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. 4-bromo-n-[(2r)-3-[(4z)-2,5-dihydroxyimidazol-4-ylidene]-2-hydroxypropyl]-1h-pyrrole-2-carboxamide is found in Axinella verrucosa. Based on a literature review very few articles have been published on 4-bromo-N-[(2R)-3-[(4Z)-2,5-dihydroxy-4H-imidazol-4-ylidene]-2-hydroxypropyl]-1H-pyrrole-2-carboxamide. |
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Structure | O[C@@H](CNC(=O)C1=CC(Br)=CN1)\C=C1/N=C(O)N=C1O InChI=1S/C11H11BrN4O4/c12-5-1-7(13-3-5)9(18)14-4-6(17)2-8-10(19)16-11(20)15-8/h1-3,6,13,17H,4H2,(H,14,18)(H2,15,16,19,20)/b8-2-/t6-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C11H11BrN4O4 |
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Average Mass | 343.1370 Da |
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Monoisotopic Mass | 341.99637 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H](CNC(=O)C1=CC(Br)=CN1)\C=C1/N=C(O)N=C1O |
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InChI Identifier | InChI=1S/C11H11BrN4O4/c12-5-1-7(13-3-5)9(18)14-4-6(17)2-8-10(19)16-11(20)15-8/h1-3,6,13,17H,4H2,(H,14,18)(H2,15,16,19,20)/b8-2-/t6-/m1/s1 |
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InChI Key | ARVRQRRPZHARDM-WNGQPZJSSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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Description | Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | 2-heteroaryl carboxamides |
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Alternative Parents | |
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Substituents | - 2-heteroaryl carboxamide
- Pyrrole-2-carboxamide
- Pyrrole-2-carboxylic acid or derivatives
- Aryl bromide
- Aryl halide
- Substituted pyrrole
- Imidazole
- Heteroaromatic compound
- Pyrrole
- Secondary alcohol
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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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