Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:16:44 UTC |
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Updated at | 2022-09-04 17:16:44 UTC |
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NP-MRD ID | NP0198770 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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Description | N-trans-4-O-methylferuloyl 4'-O-methyldopamine belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. (2e)-3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid is found in Chenopodium album. It was first documented in 2003 (PMID: 14630003). Based on a literature review very few articles have been published on N-trans-4-O-methylferuloyl 4'-O-methyldopamine. |
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Structure | COC1=CC=C(CCN=C(O)\C=C\C2=CC=C(OC)C(OC)=C2)C=C1O InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/b9-6+ |
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Synonyms | Not Available |
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Chemical Formula | C20H23NO5 |
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Average Mass | 357.4060 Da |
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Monoisotopic Mass | 357.15762 Da |
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IUPAC Name | (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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Traditional Name | (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CCN=C(O)\C=C\C2=CC=C(OC)C(OC)=C2)C=C1O |
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InChI Identifier | InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/b9-6+ |
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InChI Key | NDWMTKYDUPKTPL-RMKNXTFCSA-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 cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid amides |
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Direct Parent | Cinnamic acid amides |
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Alternative Parents | |
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Substituents | - Cinnamic acid amide
- Methoxyphenol
- Dimethoxybenzene
- O-dimethoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- 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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