Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-11 03:26:08 UTC |
---|
Updated at | 2022-09-11 03:26:09 UTC |
---|
NP-MRD ID | NP0309095 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid |
---|
Description | 3-(4-{[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3-(4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid is found in Hibiscus taiwanensis. 3-(4-{[3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC(C=CC(=O)OC2=CC=C(C=CC(=O)NCCC3=CC=C(O)C=C3)C=C2OC)=CC=C1O InChI=1S/C28H27NO7/c1-34-25-17-20(5-11-23(25)31)8-14-28(33)36-24-12-6-21(18-26(24)35-2)7-13-27(32)29-16-15-19-3-9-22(30)10-4-19/h3-14,17-18,30-31H,15-16H2,1-2H3,(H,29,32) |
---|
Synonyms | Value | Source |
---|
3-(4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidate | Generator |
|
---|
Chemical Formula | C28H27NO7 |
---|
Average Mass | 489.5240 Da |
---|
Monoisotopic Mass | 489.17875 Da |
---|
IUPAC Name | 4-(2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl)-2-methoxyphenyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
---|
Traditional Name | 4-(2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl)-2-methoxyphenyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(C=CC(=O)OC2=CC=C(C=CC(=O)NCCC3=CC=C(O)C=C3)C=C2OC)=CC=C1O |
---|
InChI Identifier | InChI=1S/C28H27NO7/c1-34-25-17-20(5-11-23(25)31)8-14-28(33)36-24-12-6-21(18-26(24)35-2)7-13-27(32)29-16-15-19-3-9-22(30)10-4-19/h3-14,17-18,30-31H,15-16H2,1-2H3,(H,29,32) |
---|
InChI Key | XTBGPZOHAWGAEB-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Hydroxycinnamic acids and derivatives |
---|
Direct Parent | Coumaric acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- Phenol ester
- Methoxyphenol
- Phenoxy compound
- Phenol ether
- Anisole
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Ether
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|