| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 22:47:35 UTC |
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| Updated at | 2022-09-05 22:47:36 UTC |
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| NP-MRD ID | NP0221267 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r)-2-(3,4-dimethoxyphenyl)-6-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one |
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| Description | (2R)-2-(3,4-dimethoxyphenyl)-6-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. (2r)-2-(3,4-dimethoxyphenyl)-6-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one is found in Ageratum corymbosum. Based on a literature review very few articles have been published on (2R)-2-(3,4-dimethoxyphenyl)-6-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one. |
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| Structure | COC1=CC=C(C=C1OC)[C@H]1CC(=O)C2=C(O1)C=C(OC)C(O)=C2OC InChI=1S/C19H20O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)18(21)19(17)25-4/h5-7,9,13,21H,8H2,1-4H3/t13-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H20O7 |
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| Average Mass | 360.3620 Da |
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| Monoisotopic Mass | 360.12090 Da |
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| IUPAC Name | (2R)-2-(3,4-dimethoxyphenyl)-6-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | (2R)-2-(3,4-dimethoxyphenyl)-6-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1OC)[C@H]1CC(=O)C2=C(O1)C=C(OC)C(O)=C2OC |
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| InChI Identifier | InChI=1S/C19H20O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)18(21)19(17)25-4/h5-7,9,13,21H,8H2,1-4H3/t13-/m1/s1 |
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| InChI Key | ZHHVNFYJMNMTJL-CYBMUJFWSA-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 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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| Direct Parent | 7-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 3p-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 6-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Flavan
- Chromone
- Benzopyran
- O-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Chromane
- Phenoxy compound
- Anisole
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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