| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 06:04:16 UTC |
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| Updated at | 2022-09-10 06:04:16 UTC |
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| NP-MRD ID | NP0296474 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(5-methoxy-2,2-dimethylchromen-6-yl)-1-benzofuran-6-ol |
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| Description | 2-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)-1-benzofuran-6-ol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-(5-methoxy-2,2-dimethylchromen-6-yl)-1-benzofuran-6-ol is found in Erythrina variegata. 2-(5-Methoxy-2,2-dimethyl-2H-chromen-6-yl)-1-benzofuran-6-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C2C=CC(C)(C)OC2=CC=C1C1=CC2=CC=C(O)C=C2O1 InChI=1S/C20H18O4/c1-20(2)9-8-15-16(24-20)7-6-14(19(15)22-3)18-10-12-4-5-13(21)11-17(12)23-18/h4-11,21H,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H18O4 |
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| Average Mass | 322.3600 Da |
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| Monoisotopic Mass | 322.12051 Da |
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| IUPAC Name | 2-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-1-benzofuran-6-ol |
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| Traditional Name | 2-(5-methoxy-2,2-dimethylchromen-6-yl)-1-benzofuran-6-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2C=CC(C)(C)OC2=CC=C1C1=CC2=CC=C(O)C=C2O1 |
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| InChI Identifier | InChI=1S/C20H18O4/c1-20(2)9-8-15-16(24-20)7-6-14(19(15)22-3)18-10-12-4-5-13(21)11-17(12)23-18/h4-11,21H,1-3H3 |
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| InChI Key | SKQWLLPHJSFHNA-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | 2-arylbenzofuran flavonoids |
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| Sub Class | Not Available |
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| Direct Parent | 2-arylbenzofuran flavonoids |
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| Alternative Parents | |
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| Substituents | - 2-arylbenzofuran flavonoid
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Benzofuran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Furan
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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