Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:49:17 UTC |
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Updated at | 2022-09-12 06:49:17 UTC |
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NP-MRD ID | NP0325790 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)pyridine-2,6-dione |
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Description | 3-Hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)-1,2,3,6-tetrahydropyridine-2,6-dione belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.). 3-hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)pyridine-2,6-dione is found in Speranskia tuberculata. 3-Hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)-1,2,3,6-tetrahydropyridine-2,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=O)N(C)C(=O)C1(O)CC(C)=O InChI=1S/C10H13NO5/c1-6(12)5-10(15)7(16-3)4-8(13)11(2)9(10)14/h4,15H,5H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H13NO5 |
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Average Mass | 227.2160 Da |
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Monoisotopic Mass | 227.07937 Da |
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IUPAC Name | 3-hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)-1,2,3,6-tetrahydropyridine-2,6-dione |
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Traditional Name | 3-hydroxy-4-methoxy-1-methyl-3-(2-oxopropyl)pyridine-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)N(C)C(=O)C1(O)CC(C)=O |
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InChI Identifier | InChI=1S/C10H13NO5/c1-6(12)5-10(15)7(16-3)4-8(13)11(2)9(10)14/h4,15H,5H2,1-3H3 |
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InChI Key | OUJZJCJPABVTHT-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 hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Hydropyridines |
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Direct Parent | Hydropyridines |
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Alternative Parents | |
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Substituents | - Beta-hydroxy ketone
- Hydropyridine
- Carboxylic acid imide, n-substituted
- Carboxylic acid imide
- Dicarboximide
- Vinylogous ester
- Tertiary alcohol
- Ketone
- Carboxylic acid derivative
- Azacycle
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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