Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 06:48:58 UTC |
---|
Updated at | 2022-09-07 06:48:58 UTC |
---|
NP-MRD ID | NP0245654 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-2-[4-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]prop-2-enimidic acid |
---|
Description | 163136-19-4 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. 3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-2-[4-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]prop-2-enimidic acid is found in Cannabis sativa and Mitrephora tomentosa. 163136-19-4 Is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC(C=C(OC2=CC=C(C=CC(=O)NCCC3=CC=C(O)C=C3)C=C2OC)C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O InChI=1S/C36H36N2O8/c1-44-32-22-27(7-14-30(32)41)23-34(36(43)38-20-18-25-5-12-29(40)13-6-25)46-31-15-8-26(21-33(31)45-2)9-16-35(42)37-19-17-24-3-10-28(39)11-4-24/h3-16,21-23,39-41H,17-20H2,1-2H3,(H,37,42)(H,38,43) |
---|
Synonyms | Value | Source |
---|
3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]prop-2-enimidate | Generator |
|
---|
Chemical Formula | C36H36N2O8 |
---|
Average Mass | 624.6900 Da |
---|
Monoisotopic Mass | 624.24717 Da |
---|
IUPAC Name | 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl)-2-methoxyphenoxy]prop-2-enamide |
---|
Traditional Name | 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl)-2-methoxyphenoxy]prop-2-enamide |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(C=C(OC2=CC=C(C=CC(=O)NCCC3=CC=C(O)C=C3)C=C2OC)C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O |
---|
InChI Identifier | InChI=1S/C36H36N2O8/c1-44-32-22-27(7-14-30(32)41)23-34(36(43)38-20-18-25-5-12-29(40)13-6-25)46-31-15-8-26(21-33(31)45-2)9-16-35(42)37-19-17-24-3-10-28(39)11-4-24/h3-16,21-23,39-41H,17-20H2,1-2H3,(H,37,42)(H,38,43) |
---|
InChI Key | JCUQMHMUDDMCSX-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Methoxyphenols |
---|
Direct Parent | Methoxyphenols |
---|
Alternative Parents | |
---|
Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Alkyl aryl ether
- 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
- Organic nitrogen 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 | |
---|