Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:22:39 UTC |
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Updated at | 2022-09-11 03:22:39 UTC |
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NP-MRD ID | NP0309068 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[1-methyl-6-(2-oxopropyl)-5,6-dihydro-2h-pyridin-2-yl]but-3-en-2-one |
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Description | 1-[1-Methyl-6-(2-oxopropyl)-1,2,5,6-tetrahydropyridin-2-yl]but-3-en-2-one 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.). 1-[1-methyl-6-(2-oxopropyl)-5,6-dihydro-2h-pyridin-2-yl]but-3-en-2-one is found in Sedum acre. 1-[1-Methyl-6-(2-oxopropyl)-1,2,5,6-tetrahydropyridin-2-yl]but-3-en-2-one is a very strong basic compound (based on its pKa). |
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Structure | CN1C(CC(C)=O)CC=CC1CC(=O)C=C InChI=1S/C13H19NO2/c1-4-13(16)9-12-7-5-6-11(14(12)3)8-10(2)15/h4-5,7,11-12H,1,6,8-9H2,2-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H19NO2 |
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Average Mass | 221.3000 Da |
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Monoisotopic Mass | 221.14158 Da |
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IUPAC Name | 1-[1-methyl-6-(2-oxopropyl)-1,2,5,6-tetrahydropyridin-2-yl]but-3-en-2-one |
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Traditional Name | 1-[1-methyl-6-(2-oxopropyl)-5,6-dihydro-2H-pyridin-2-yl]but-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | CN1C(CC(C)=O)CC=CC1CC(=O)C=C |
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InChI Identifier | InChI=1S/C13H19NO2/c1-4-13(16)9-12-7-5-6-11(14(12)3)8-10(2)15/h4-5,7,11-12H,1,6,8-9H2,2-3H3 |
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InChI Key | CBCUVTBQXNNSPD-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 | Species Name | Source | Reference |
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Sedum acre | LOTUS Database | |
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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-aminoketone
- Hydropyridine
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- 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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