Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 21:45:51 UTC |
---|
Updated at | 2022-09-07 21:45:51 UTC |
---|
NP-MRD ID | NP0256814 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate |
---|
Description | Methyl 4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate is found in Rubia cordifolia, Rubia lanceolata and Rubia oncotricha. Methyl 4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1 InChI=1S/C16H10O5/c1-21-16(20)8-6-11-13(12(17)7-8)15(19)10-5-3-2-4-9(10)14(11)18/h2-7,17H,1H3 |
---|
Synonyms | Value | Source |
---|
Methyl 4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid | Generator |
|
---|
Chemical Formula | C16H10O5 |
---|
Average Mass | 282.2510 Da |
---|
Monoisotopic Mass | 282.05282 Da |
---|
IUPAC Name | methyl 4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate |
---|
Traditional Name | methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1 |
---|
InChI Identifier | InChI=1S/C16H10O5/c1-21-16(20)8-6-11-13(12(17)7-8)15(19)10-5-3-2-4-9(10)14(11)18/h2-7,17H,1H3 |
---|
InChI Key | IZNXOJBPRAPPOJ-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 anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Anthracenes |
---|
Sub Class | Anthracenecarboxylic acids and derivatives |
---|
Direct Parent | Anthracenecarboxylic acids |
---|
Alternative Parents | |
---|
Substituents | - Anthracene carboxylic acid
- 9,10-anthraquinone
- Anthraquinone
- 2-naphthalenecarboxylic acid or derivatives
- 2-naphthalenecarboxylic acid
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|