Record Information |
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Version | 2.0 |
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Created at | 2022-12-22 04:10:46 UTC |
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Updated at | 2024-09-03 04:15:05 UTC |
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NP-MRD ID | NP0331251 |
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Natural Product DOI | https://doi.org/10.57994/0145 |
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Secondary Accession Numbers | |
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Natural Product Identification |
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Common Name | Methyl-Pyridoxatin |
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Description | Based on a literature review very few articles have been published on 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-4-hydroxy-1-methoxy-1,2-dihydropyridin-2-one. |
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Structure | [H]OC1=C(C(=O)N(OC([H])([H])[H])C([H])=C1[H])[C@@]1([H])[C@]([H])(C([H])=C([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H] InChI=1S/C16H23NO3/c1-5-12-9-10(2)8-11(3)14(12)15-13(18)6-7-17(20-4)16(15)19/h5-7,10-12,14,18H,1,8-9H2,2-4H3/t10-,11+,12-,14-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H23NO3 |
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Average Mass | 277.3640 Da |
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Monoisotopic Mass | 277.16779 Da |
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IUPAC Name | 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-4-hydroxy-1-methoxy-1,2-dihydropyridin-2-one |
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Traditional Name | 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-4-hydroxy-1-methoxypyridin-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(C(=O)N(OC([H])([H])[H])C([H])=C1[H])[C@@]1([H])[C@]([H])(C([H])=C([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C16H23NO3/c1-5-12-9-10(2)8-11(3)14(12)15-13(18)6-7-17(20-4)16(15)19/h5-7,10-12,14,18H,1,8-9H2,2-4H3/t10-,11+,12-,14-/m1/s1 |
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InChI Key | YVYDZOFXVWBHMZ-GFQSEFKGSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | taizong.wu@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | taizong.wu@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | taizong.wu@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | taizong.wu@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | taizong.wu@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | taizong.wu@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum |
| 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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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Classification | Not classified |
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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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