Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 07:47:59 UTC |
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Updated at | 2022-09-03 07:47:59 UTC |
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NP-MRD ID | NP0171325 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-(3,5-dimethoxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}phenyl)prop-2-en-1-yl (2z)-2-methylbut-2-enoate |
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Description | CHEMBL1085911 belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. (2e)-3-(3,5-dimethoxy-4-{[(2z)-2-methylbut-2-enoyl]oxy}phenyl)prop-2-en-1-yl (2z)-2-methylbut-2-enoate is found in Blumea lacera. Based on a literature review very few articles have been published on CHEMBL1085911. |
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Structure | COC1=CC(\C=C\COC(=O)C(\C)=C/C)=CC(OC)=C1OC(=O)C(\C)=C/C InChI=1S/C21H26O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7-10,12-13H,11H2,1-6H3/b10-9+,14-7-,15-8- |
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Synonyms | Not Available |
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Chemical Formula | C21H26O6 |
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Average Mass | 374.4330 Da |
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Monoisotopic Mass | 374.17294 Da |
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IUPAC Name | (2E)-3-(3,5-dimethoxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}phenyl)prop-2-en-1-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (2E)-3-(3,5-dimethoxy-4-{[(2Z)-2-methylbut-2-enoyl]oxy}phenyl)prop-2-en-1-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\COC(=O)C(\C)=C/C)=CC(OC)=C1OC(=O)C(\C)=C/C |
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InChI Identifier | InChI=1S/C21H26O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7-10,12-13H,11H2,1-6H3/b10-9+,14-7-,15-8- |
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InChI Key | DDRSRJPRVMERSF-XFQHEFLPSA-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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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