Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:22:28 UTC |
---|
Updated at | 2022-09-09 22:22:28 UTC |
---|
NP-MRD ID | NP0291326 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3z)-6,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]-1,4-benzodioxin-2-one |
---|
Description | (3Z)-6,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxin-2-one belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. (3z)-6,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]-1,4-benzodioxin-2-one is found in Lilium leichtlinii. Based on a literature review very few articles have been published on (3Z)-6,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxin-2-one. |
---|
Structure | COC1=CC=C(\C=C2/OC3=CC(O)=CC(O)=C3OC2=O)C=C1 InChI=1S/C16H12O6/c1-20-11-4-2-9(3-5-11)6-14-16(19)22-15-12(18)7-10(17)8-13(15)21-14/h2-8,17-18H,1H3/b14-6- |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H12O6 |
---|
Average Mass | 300.2660 Da |
---|
Monoisotopic Mass | 300.06339 Da |
---|
IUPAC Name | (3Z)-6,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxin-2-one |
---|
Traditional Name | (3Z)-6,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]-1,4-benzodioxin-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(\C=C2/OC3=CC(O)=CC(O)=C3OC2=O)C=C1 |
---|
InChI Identifier | InChI=1S/C16H12O6/c1-20-11-4-2-9(3-5-11)6-14-16(19)22-15-12(18)7-10(17)8-13(15)21-14/h2-8,17-18H,1H3/b14-6- |
---|
InChI Key | QPSISEZSKKTUCP-NSIKDUERSA-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 benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzodioxanes |
---|
Sub Class | Benzo-1,4-dioxanes |
---|
Direct Parent | Benzo-1,4-dioxanes |
---|
Alternative Parents | |
---|
Substituents | - Benzo-1,4-dioxane
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Para-dioxin
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 | |
---|