Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:50:56 UTC |
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Updated at | 2022-09-12 06:50:57 UTC |
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NP-MRD ID | NP0325805 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6,8-dimethoxy-2-methyl-3-(2-methylpropyl)chromen-4-one |
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Description | 6,8-Dimethoxy-2-methyl-3-(2-methylpropyl)-4H-chromen-4-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 6,8-dimethoxy-2-methyl-3-(2-methylpropyl)chromen-4-one is found in Ageratum conyzoides. 6,8-Dimethoxy-2-methyl-3-(2-methylpropyl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(OC)=C2OC(C)=C(CC(C)C)C(=O)C2=C1 InChI=1S/C16H20O4/c1-9(2)6-12-10(3)20-16-13(15(12)17)7-11(18-4)8-14(16)19-5/h7-9H,6H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H20O4 |
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Average Mass | 276.3320 Da |
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Monoisotopic Mass | 276.13616 Da |
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IUPAC Name | 6,8-dimethoxy-2-methyl-3-(2-methylpropyl)-4H-chromen-4-one |
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Traditional Name | 6,8-dimethoxy-2-methyl-3-(2-methylpropyl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC)=C2OC(C)=C(CC(C)C)C(=O)C2=C1 |
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InChI Identifier | InChI=1S/C16H20O4/c1-9(2)6-12-10(3)20-16-13(15(12)17)7-11(18-4)8-14(16)19-5/h7-9H,6H2,1-5H3 |
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InChI Key | CHXDOHJWOBZMJW-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- Anisole
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Heteroaromatic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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