Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 23:52:50 UTC |
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Updated at | 2022-09-08 23:52:50 UTC |
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NP-MRD ID | NP0275961 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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Description | N-[2-(3-Hydroxy-4-methoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)propenamide belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. (2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid is found in Chenopodium album. It was first documented in 2002 (PMID: 11824569). Based on a literature review very few articles have been published on N-[2-(3-Hydroxy-4-methoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)propenamide. |
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Structure | COC1=CC=C(CCN=C(O)\C=C\C2=CC=C(OC)C(O)=C2)C=C1O InChI=1S/C19H21NO5/c1-24-17-6-3-13(11-15(17)21)5-8-19(23)20-10-9-14-4-7-18(25-2)16(22)12-14/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+ |
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Synonyms | Not Available |
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Chemical Formula | C19H21NO5 |
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Average Mass | 343.3790 Da |
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Monoisotopic Mass | 343.14197 Da |
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IUPAC Name | (2E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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Traditional Name | (2E)-3-(3-hydroxy-4-methoxyphenyl)-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(O)=C2)C=C1O |
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InChI Identifier | InChI=1S/C19H21NO5/c1-24-17-6-3-13(11-15(17)21)5-8-19(23)20-10-9-14-4-7-18(25-2)16(22)12-14/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+ |
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InChI Key | CEGVYXLCWUJTEF-VMPITWQZSA-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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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 | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Carboximidic acid
- Carboximidic acid derivative
- Ether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- 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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