Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:27:41 UTC |
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Updated at | 2021-06-30 00:18:18 UTC |
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NP-MRD ID | NP0042917 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-chloro-4-phenyl-2H-chromen-2-one |
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Provided By | JEOL Database |
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Description | CHEMBL2431773 belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. 7-chloro-4-phenyl-2H-chromen-2-one is found in Fomitopsis officinalis. It was first documented in 2013 (Hwang, C. H., et al.). Based on a literature review very few articles have been published on CHEMBL2431773. |
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Structure | [H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)OC2=C1C([H])=C([H])C(Cl)=C2[H] InChI=1S/C15H9ClO2/c16-11-6-7-12-13(10-4-2-1-3-5-10)9-15(17)18-14(12)8-11/h1-9H |
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Synonyms | Not Available |
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Chemical Formula | C15H9ClO2 |
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Average Mass | 256.6900 Da |
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Monoisotopic Mass | 256.02911 Da |
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IUPAC Name | 7-chloro-4-phenyl-2H-chromen-2-one |
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Traditional Name | 7-chloro-4-phenylchromen-2-one |
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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([H])C(=O)OC2=C1C([H])=C([H])C(Cl)=C2[H] |
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InChI Identifier | InChI=1S/C15H9ClO2/c16-11-6-7-12-13(10-4-2-1-3-5-10)9-15(17)18-14(12)8-11/h1-9H |
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InChI Key | HTGWSKSPVBICQE-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
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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