Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:25:25 UTC |
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Updated at | 2022-09-09 22:25:26 UTC |
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NP-MRD ID | NP0291363 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1h-isochromen-3-yl}prop-2-enoic acid |
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Description | 3-{7-[2-(2,4-Dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}prop-2-enoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 3-{7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}prop-2-enoic acid. |
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Structure | CC1=CC(O)=CC(O)=C1C(=O)CC1(C)C(O)C2COC(C=CC(O)=O)=CC2=CC1=O InChI=1S/C22H22O8/c1-11-5-13(23)8-16(24)20(11)17(25)9-22(2)18(26)7-12-6-14(3-4-19(27)28)30-10-15(12)21(22)29/h3-8,15,21,23-24,29H,9-10H2,1-2H3,(H,27,28) |
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Synonyms | Value | Source |
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3-{7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}prop-2-enoate | Generator |
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Chemical Formula | C22H22O8 |
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Average Mass | 414.4100 Da |
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Monoisotopic Mass | 414.13147 Da |
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IUPAC Name | 3-{7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}prop-2-enoic acid |
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Traditional Name | 3-{7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl}prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O)=CC(O)=C1C(=O)CC1(C)C(O)C2COC(C=CC(O)=O)=CC2=CC1=O |
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InChI Identifier | InChI=1S/C22H22O8/c1-11-5-13(23)8-16(24)20(11)17(25)9-22(2)18(26)7-12-6-14(3-4-19(27)28)30-10-15(12)21(22)29/h3-8,15,21,23-24,29H,9-10H2,1-2H3,(H,27,28) |
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InChI Key | KQEHQFKJIGXCAY-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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl 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 | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Azaphilone
- Butyrophenone
- Aryl alkyl ketone
- Resorcinol
- M-cresol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Toluene
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Cyclic ketone
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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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