Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:49:46 UTC |
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Updated at | 2022-09-09 22:49:47 UTC |
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NP-MRD ID | NP0291657 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 1-methyl-4-oxo-2-(1,2,3-trimethoxy-3-oxoprop-1-en-1-yl)quinoline-3-carboxylate |
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Description | Methyl 1-methyl-4-oxo-2-(1,2,3-trimethoxy-3-oxoprop-1-en-1-yl)-1,4-dihydroquinoline-3-carboxylate belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Methyl 1-methyl-4-oxo-2-(1,2,3-trimethoxy-3-oxoprop-1-en-1-yl)-1,4-dihydroquinoline-3-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C(OC)=C(OC)C1=C(C(=O)OC)C(=O)C2=CC=CC=C2N1C InChI=1S/C18H19NO7/c1-19-11-9-7-6-8-10(11)14(20)12(17(21)25-4)13(19)15(23-2)16(24-3)18(22)26-5/h6-9H,1-5H3 |
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Synonyms | Value | Source |
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Methyl 1-methyl-4-oxo-2-(1,2,3-trimethoxy-3-oxoprop-1-en-1-yl)-1,4-dihydroquinoline-3-carboxylic acid | Generator |
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Chemical Formula | C18H19NO7 |
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Average Mass | 361.3500 Da |
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Monoisotopic Mass | 361.11615 Da |
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IUPAC Name | methyl 1-methyl-4-oxo-2-(1,2,3-trimethoxy-3-oxoprop-1-en-1-yl)-1,4-dihydroquinoline-3-carboxylate |
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Traditional Name | methyl 1-methyl-4-oxo-2-(1,2,3-trimethoxy-3-oxoprop-1-en-1-yl)quinoline-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(OC)=C(OC)C1=C(C(=O)OC)C(=O)C2=CC=CC=C2N1C |
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InChI Identifier | InChI=1S/C18H19NO7/c1-19-11-9-7-6-8-10(11)14(20)12(17(21)25-4)13(19)15(23-2)16(24-3)18(22)26-5/h6-9H,1-5H3 |
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InChI Key | OCMHHDAHCIPCST-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Quinolones and derivatives |
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Direct Parent | Hydroquinolones |
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Alternative Parents | |
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Substituents | - Dihydroquinolone
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Pyridine
- Benzenoid
- Fatty acyl
- Vinylogous amide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Heteroaromatic compound
- Vinylogous ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Azacycle
- Carbonyl group
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- 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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