Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 16:18:40 UTC |
---|
Updated at | 2022-09-12 16:18:40 UTC |
---|
NP-MRD ID | NP0330704 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl (5z)-5-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate |
---|
Description | Methyl (5Z)-5-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. methyl (5z)-5-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate is found in Fissistigma oldhamii. Methyl (5Z)-5-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C1(OC)C(OC)=C(OC)C(=O)\C1=C(/O)\C=C\C1=CC=CC=C1 InChI=1S/C19H20O7/c1-23-16-15(21)14(13(20)11-10-12-8-6-5-7-9-12)19(26-4,17(16)24-2)18(22)25-3/h5-11,20H,1-4H3/b11-10+,14-13+ |
---|
Synonyms | Value | Source |
---|
Methyl (5Z)-5-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylic acid | Generator |
|
---|
Chemical Formula | C19H20O7 |
---|
Average Mass | 360.3620 Da |
---|
Monoisotopic Mass | 360.12090 Da |
---|
IUPAC Name | methyl (5Z)-5-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate |
---|
Traditional Name | methyl (5Z)-5-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-1,2,3-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1(OC)C(OC)=C(OC)C(=O)\C1=C(/O)\C=C\C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C19H20O7/c1-23-16-15(21)14(13(20)11-10-12-8-6-5-7-9-12)19(26-4,17(16)24-2)18(22)25-3/h5-11,20H,1-4H3/b11-10+,14-13+ |
---|
InChI Key | HCAPVVIPVHMKNC-IWCZYTNJSA-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 styrenes. These are organic compounds containing an ethenylbenzene moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Styrenes |
---|
Direct Parent | Styrenes |
---|
Alternative Parents | |
---|
Substituents | - Styrene
- Vinylogous ester
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Dialkyl ether
- Enol
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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 | |
---|