Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-12-09 02:00:53 UTC |
---|
Updated at | 2021-07-15 16:49:29 UTC |
---|
NP-MRD ID | NP0004550 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Chloroquinocin |
---|
Provided By | NPAtlas |
---|
Description | 8-Chloro-9,10-dihydroxy-3-methyl-1-propyl-1H,6H,7H-cyclohexa[g]isochromene-6,7-dione belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Chloroquinocin is found in Streptomyces sp. and Streptomyces sp. LL-A9227. It was first documented in 2002 (PMID: 12617517). Based on a literature review very few articles have been published on 8-chloro-9,10-dihydroxy-3-methyl-1-propyl-1H,6H,7H-cyclohexa[g]isochromene-6,7-dione. |
---|
Structure | [H]OC1=C(Cl)C(=O)C(=O)C2=C1C(O[H])=C1C(C([H])=C(O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])=C2[H] InChI=1S/C17H15ClO5/c1-3-4-10-11-8(5-7(2)23-10)6-9-12(15(11)20)16(21)13(18)17(22)14(9)19/h5-6,10,20-21H,3-4H2,1-2H3/t10-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H15ClO5 |
---|
Average Mass | 334.7500 Da |
---|
Monoisotopic Mass | 334.06080 Da |
---|
IUPAC Name | (1S)-8-chloro-9,10-dihydroxy-3-methyl-1-propyl-1H,6H,7H-cyclohexa[g]isochromene-6,7-dione |
---|
Traditional Name | (1S)-8-chloro-9,10-dihydroxy-3-methyl-1-propyl-1H-cyclohexa[g]isochromene-6,7-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCC1OC(C)=CC2=C1C(O)=C1C(O)=C(Cl)C(=O)C(=O)C1=C2 |
---|
InChI Identifier | InChI=1S/C17H15ClO5/c1-3-4-10-11-8(5-7(2)23-10)6-9-12(15(11)20)16(21)13(18)17(22)14(9)19/h5-6,10,20-21H,3-4H2,1-2H3 |
---|
InChI Key | UKNCHDWLJGPOIT-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthopyrans |
---|
Sub Class | Naphthopyranones |
---|
Direct Parent | Naphthopyranones |
---|
Alternative Parents | |
---|
Substituents | - Naphthopyranone
- Naphthoquinone
- 1-naphthol
- Isochromene
- Benzopyran
- Naphthalene
- 2-benzopyran
- Quinone
- Aryl ketone
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyran
- Benzenoid
- Alpha-haloketone
- Alpha-chloroketone
- Vinylogous acid
- Ketone
- Cyclic ketone
- Oxacycle
- Chloroalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organohalogen compound
- Organochloride
- 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 | |
---|