Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:27:43 UTC |
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Updated at | 2021-06-30 00:18:18 UTC |
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NP-MRD ID | NP0042918 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | ethyl 7-chloro-2-oxo-4-phenyl-2H-chromen-3-carboxylate |
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Provided By | JEOL Database |
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Description | CHEMBL2431774 belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. ethyl 7-chloro-2-oxo-4-phenyl-2H-chromen-3-carboxylate is found in Fomitopsis officinalis. It was first documented in 2002 (PMID: 33651529). Based on a literature review a significant number of articles have been published on CHEMBL2431774 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)OC([H])([H])C([H])([H])[H])C(=O)OC2=C([H])C(Cl)=C([H])C([H])=C12 InChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-9-8-12(19)10-14(13)23-18(16)21/h3-10H,2H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H13ClO4 |
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Average Mass | 328.7500 Da |
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Monoisotopic Mass | 328.05024 Da |
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IUPAC Name | ethyl 7-chloro-2-oxo-4-phenyl-2H-chromene-3-carboxylate |
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Traditional Name | ethyl 7-chloro-2-oxo-4-phenylchromene-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)OC([H])([H])C([H])([H])[H])C(=O)OC2=C([H])C(Cl)=C([H])C([H])=C12 |
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InChI Identifier | InChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-9-8-12(19)10-14(13)23-18(16)21/h3-10H,2H2,1H3 |
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InChI Key | AZRLMGWCJSYTGR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Fomitopsis officinalis | JEOL database | - Hwang, C. H., et al, J. Nat. Prod. 76, 1916 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Neoflavonoids |
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Sub Class | Neoflavones |
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Direct Parent | Neoflavones |
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Alternative Parents | |
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Substituents | - 4-phenylcoumarin
- Coumarin
- Benzopyran
- 1-benzopyran
- Pyranone
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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