Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 07:54:59 UTC |
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Updated at | 2022-09-08 07:54:59 UTC |
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NP-MRD ID | NP0264400 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12-phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1,3,6,8-tetraen-10-one |
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Description | 12-Phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),3,7-tetraen-10-one belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton. 12-phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1,3,6,8-tetraen-10-one is found in Pongamia pinnata. 12-Phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),3,7-tetraen-10-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | O=C1CC(OC2=C3C=COC3=CC=C12)C1=CC=CC=C1 InChI=1S/C17H12O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-9,16H,10H2 |
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Synonyms | Not Available |
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Chemical Formula | C17H12O3 |
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Average Mass | 264.2800 Da |
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Monoisotopic Mass | 264.07864 Da |
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IUPAC Name | 12-phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1,3,6,8-tetraen-10-one |
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Traditional Name | 12-phenyl-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1,3,6,8-tetraen-10-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1CC(OC2=C3C=COC3=CC=C12)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H12O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-9,16H,10H2 |
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InChI Key | PPGMLSPWCLBPLS-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Furanoflavonoids and dihydrofuranoflavonoids |
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Direct Parent | Furanoflavonoids and dihydrofuranoflavonoids |
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Alternative Parents | |
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Substituents | - Furanoflavonoid or dihydroflavonoid
- Flavanone
- Flavan
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Benzofuran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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