Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 08:51:58 UTC |
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Updated at | 2022-09-08 08:51:58 UTC |
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NP-MRD ID | NP0265032 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrol-2-one |
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Description | 3-(4-Hydroxyphenyl)-4-isobutyl-1h-pyrrole-2,5-dione belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 5-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrol-2-one is found in Taiwanofungus camphoratus and Taiwanofungus salmoneus. 3-(4-Hydroxyphenyl)-4-isobutyl-1h-pyrrole-2,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CC1=C(C(=O)NC1=O)C1=CC=C(O)C=C1 InChI=1S/C14H15NO3/c1-8(2)7-11-12(14(18)15-13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3,(H,15,17,18) |
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Synonyms | Not Available |
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Chemical Formula | C14H15NO3 |
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Average Mass | 245.2780 Da |
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Monoisotopic Mass | 245.10519 Da |
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IUPAC Name | 3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dihydro-1H-pyrrole-2,5-dione |
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Traditional Name | 3-(4-hydroxyphenyl)-4-(2-methylpropyl)-1H-pyrrole-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1=C(C(=O)NC1=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C14H15NO3/c1-8(2)7-11-12(14(18)15-13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3,(H,15,17,18) |
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InChI Key | BAZBYJXDEUDANE-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, 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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Maleimide
- Monocyclic benzene moiety
- Carboxylic acid imide
- Dicarboximide
- Carboxylic acid imide, n-unsubstituted
- Pyrroline
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- 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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