Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-05-31 17:54:49 UTC |
---|
Updated at | 2022-05-31 17:54:49 UTC |
---|
NP-MRD ID | NP0138313 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2,2',3'-Trihydroxy-4,6-dimethoxybenzophenone |
---|
Description | 219861-73-1 Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 2,2',3'-Trihydroxy-4,6-dimethoxybenzophenone is found in Garcinia subelliptica. 219861-73-1 Is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2O)C(OC)=C1 InChI=1S/C15H14O6/c1-20-8-6-11(17)13(12(7-8)21-2)15(19)9-4-3-5-10(16)14(9)18/h3-7,16-18H,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H14O6 |
---|
Average Mass | 290.2710 Da |
---|
Monoisotopic Mass | 290.07904 Da |
---|
IUPAC Name | 3-(2-hydroxy-4,6-dimethoxybenzoyl)benzene-1,2-diol |
---|
Traditional Name | 3-(2-hydroxy-4,6-dimethoxybenzoyl)benzene-1,2-diol |
---|
CAS Registry Number | 219861-73-1 |
---|
SMILES | COC1=CC(O)=C(C(=O)C2=CC=CC(O)=C2O)C(OC)=C1 |
---|
InChI Identifier | InChI=1S/C15H14O6/c1-20-8-6-11(17)13(12(7-8)21-2)15(19)9-4-3-5-10(16)14(9)18/h3-7,16-18H,1-2H3 |
---|
InChI Key | IYKKVJSOAPKTPD-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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzophenones |
---|
Direct Parent | Benzophenones |
---|
Alternative Parents | |
---|
Substituents | - Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Anisole
- Benzoyl
- Catechol
- Methoxybenzene
- Aryl ketone
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Ketone
- Ether
- Hydrocarbon derivative
- 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 | |
---|