| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 10:01:42 UTC |
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| Updated at | 2022-09-04 10:01:42 UTC |
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| NP-MRD ID | NP0192744 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-4-one |
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| Description | 1-[3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydropyridin-4-one belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-4-one is found in Piper cenocladum. 1-[3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydropyridin-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC(C=CC(=O)N2CCC(=O)C=C2)=CC(OC)=C1O InChI=1S/C16H17NO5/c1-21-13-9-11(10-14(22-2)16(13)20)3-4-15(19)17-7-5-12(18)6-8-17/h3-5,7,9-10,20H,6,8H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H17NO5 |
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| Average Mass | 303.3140 Da |
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| Monoisotopic Mass | 303.11067 Da |
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| IUPAC Name | 1-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydropyridin-4-one |
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| Traditional Name | 1-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(C=CC(=O)N2CCC(=O)C=C2)=CC(OC)=C1O |
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| InChI Identifier | InChI=1S/C16H17NO5/c1-21-13-9-11(10-14(22-2)16(13)20)3-4-15(19)17-7-5-12(18)6-8-17/h3-5,7,9-10,20H,6,8H2,1-2H3 |
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| InChI Key | FRXNFKNEUWMEOM-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 hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. |
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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 | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Hydroxycinnamic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Tetrahydropyridine
- Phenol
- Alkyl aryl ether
- Hydropyridine
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous amide
- Tertiary carboxylic acid amide
- Carboxamide group
- Cyclic ketone
- Ketone
- Azacycle
- Carboxylic acid derivative
- Ether
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- 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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