Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 00:56:05 UTC |
---|
Updated at | 2022-09-12 00:56:05 UTC |
---|
NP-MRD ID | NP0322258 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4a,7-dihydroxy-1,4-dimethyl-2h,3h-cyclopenta[b]anthracene-5,10-dione |
---|
Description | 149471-08-9, Also known as kigelinone, belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 149471-08-9 Is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1=C2C=C3C(=O)C4=CC=C(O)C=C4C(=O)C3(O)C(C)=C2CC1 InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)13-6-4-11(20)7-15(13)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
Kigelinone | MeSH |
|
---|
Chemical Formula | C19H16O4 |
---|
Average Mass | 308.3330 Da |
---|
Monoisotopic Mass | 308.10486 Da |
---|
IUPAC Name | 8,10a-dihydroxy-3,11-dimethyl-1H,2H,5H,10H,10aH-cyclopenta[b]anthracene-5,10-dione |
---|
Traditional Name | 4a,7-dihydroxy-1,4-dimethyl-2H,3H-cyclopenta[b]anthracene-5,10-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=C2C=C3C(=O)C4=CC=C(O)C=C4C(=O)C3(O)C(C)=C2CC1 |
---|
InChI Identifier | InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)13-6-4-11(20)7-15(13)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3 |
---|
InChI Key | KPVZBJKXSXYQCW-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Anthracenes |
---|
Sub Class | Anthraquinones |
---|
Direct Parent | Hydroxyanthraquinones |
---|
Alternative Parents | |
---|
Substituents | - Hydroxyanthraquinone
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Tertiary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
---|