| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 15:44:33 UTC |
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| Updated at | 2022-04-28 15:44:34 UTC |
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| NP-MRD ID | NP0070370 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Rigidin |
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| Description | Rigidin belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Rigidin is found in Eudistoma cf rigida, Eudistoma cf. rigida and Eudistoma rigida. Rigidin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | OC1=CC=C(C=C1)C(=O)C1=C(C2=C(N1)NC(=O)NC2=O)C1=CC=C(O)C=C1 InChI=1S/C19H13N3O5/c23-11-5-1-9(2-6-11)13-14-17(21-19(27)22-18(14)26)20-15(13)16(25)10-3-7-12(24)8-4-10/h1-8,23-24H,(H3,20,21,22,26,27) |
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| Synonyms | Not Available |
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| Chemical Formula | C19H13N3O5 |
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| Average Mass | 363.3290 Da |
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| Monoisotopic Mass | 363.08552 Da |
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| IUPAC Name | 6-(4-hydroxybenzoyl)-5-(4-hydroxyphenyl)-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione |
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| Traditional Name | 6-(4-hydroxybenzoyl)-5-(4-hydroxyphenyl)-1H,3H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC=C(C=C1)C(=O)C1=C(C2=C(N1)NC(=O)NC2=O)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C19H13N3O5/c23-11-5-1-9(2-6-11)13-14-17(21-19(27)22-18(14)26)20-15(13)16(25)10-3-7-12(24)8-4-10/h1-8,23-24H,(H3,20,21,22,26,27) |
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| InChI Key | JWQMZWXKTSPONK-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 | | Species Name | Source | Reference |
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| Eudistoma cf rigida | Animalia | | | Eudistoma cf. rigida | Animalia | | | Eudistoma rigida | Animalia | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Aryl-phenylketones |
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| Alternative Parents | |
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| Substituents | - Aryl-phenylketone
- 3-phenylpyrrole
- Pyrrolo[2,3-d]pyrimidine
- Pyrrolopyrimidine
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyrimidone
- Monocyclic benzene moiety
- Pyrimidine
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Pyrrole
- Lactam
- Urea
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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