Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 12:54:14 UTC |
---|
Updated at | 2022-09-02 12:54:14 UTC |
---|
NP-MRD ID | NP0155780 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(1r,3r)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid |
---|
Description | CHEMBL180353 belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. Based on a literature review very few articles have been published on CHEMBL180353. |
---|
Structure | CCCC[C@H]1O[C@@H](CC(O)=O)CC2=CC3=C(C(=O)C=C(NC)C3=O)C(O)=C12 InChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H23NO6 |
---|
Average Mass | 373.4050 Da |
---|
Monoisotopic Mass | 373.15254 Da |
---|
IUPAC Name | 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-1H,3H,4H,6H,9H-naphtho[2,3-c]pyran-3-yl]acetic acid |
---|
Traditional Name | [(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCC[C@H]1O[C@@H](CC(O)=O)CC2=CC3=C(C(=O)C=C(NC)C3=O)C(O)=C12 |
---|
InChI Identifier | InChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m1/s1 |
---|
InChI Key | UVKXAYFDXPIGGT-IAQYHMDHSA-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 isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isochromanequinones |
---|
Sub Class | Not Available |
---|
Direct Parent | Isochromanequinones |
---|
Alternative Parents | |
---|
Substituents | - Isochromanequinone
- Naphthopyranone
- Naphthopyran
- Naphthoquinone
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Quinone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Vinylogous amide
- Vinylogous acid
- Ketone
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Secondary aliphatic amine
- Enamine
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Secondary amine
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- 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 | |
---|