Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:28:18 UTC |
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Updated at | 2022-09-09 10:28:19 UTC |
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NP-MRD ID | NP0283275 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(5-hydroxy-1-benzofuran-6-yl)-3-phenylprop-2-en-1-one |
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Description | 1-(5-Hydroxy-1-benzofuran-6-yl)-3-phenylprop-2-en-1-one belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. 1-(5-hydroxy-1-benzofuran-6-yl)-3-phenylprop-2-en-1-one is found in Millettia erythrocalyx. 1-(5-Hydroxy-1-benzofuran-6-yl)-3-phenylprop-2-en-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1=C(C=C2OC=CC2=C1)C(=O)C=CC1=CC=CC=C1 InChI=1S/C17H12O3/c18-15(7-6-12-4-2-1-3-5-12)14-11-17-13(8-9-20-17)10-16(14)19/h1-11,19H |
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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 | 1-(5-hydroxy-1-benzofuran-6-yl)-3-phenylprop-2-en-1-one |
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Traditional Name | 1-(5-hydroxy-1-benzofuran-6-yl)-3-phenylprop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(C=C2OC=CC2=C1)C(=O)C=CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H12O3/c18-15(7-6-12-4-2-1-3-5-12)14-11-17-13(8-9-20-17)10-16(14)19/h1-11,19H |
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InChI Key | ABSGILSFGPQVOT-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 furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | Furanochalcones |
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Alternative Parents | |
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Substituents | - Furanochalcone
- 2'-hydroxychalcone
- Benzofuran
- Styrene
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Enone
- Furan
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- 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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