Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:31:20 UTC |
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Updated at | 2022-09-09 22:31:20 UTC |
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NP-MRD ID | NP0291429 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-4-[2-hydroxy-2-(3-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]-4,5-dihydro-3h-pyridin-2-one |
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Description | CTK8I9976 belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones. CTK8I9976 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)(O)C1 InChI=1S/C15H23NO5/c1-8-3-10(14(20)15(2,21)7-8)11(17)4-9-5-12(18)16-13(19)6-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19) |
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Synonyms | Not Available |
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Chemical Formula | C15H23NO5 |
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Average Mass | 297.3510 Da |
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Monoisotopic Mass | 297.15762 Da |
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IUPAC Name | 4-[2-hydroxy-2-(3-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]piperidine-2,6-dione |
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Traditional Name | 4-[2-hydroxy-2-(3-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]piperidine-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)(O)C1 |
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InChI Identifier | InChI=1S/C15H23NO5/c1-8-3-10(14(20)15(2,21)7-8)11(17)4-9-5-12(18)16-13(19)6-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19) |
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InChI Key | SUOBVRUNPIKYHC-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 piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Piperidinones |
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Direct Parent | Piperidinediones |
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Alternative Parents | |
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Substituents | - Piperidinedione
- Delta-lactam
- Acyloin
- Carboxylic acid imide
- Cyclic alcohol
- Dicarboximide
- Tertiary alcohol
- Carboxylic acid imide, n-unsubstituted
- Ketone
- Cyclic ketone
- Secondary alcohol
- Lactam
- Carboxylic acid derivative
- Azacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen 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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