Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:32:26 UTC |
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Updated at | 2022-09-07 19:32:26 UTC |
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NP-MRD ID | NP0255148 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2r)-2-methylbutanoate |
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Description | (1r,3r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2r)-2-methylbutanoate is found in Duboisia myoporoides and Solandra grandiflora. |
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Structure | CC[C@@H](C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H23NO2 |
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Average Mass | 225.3320 Da |
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Monoisotopic Mass | 225.17288 Da |
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IUPAC Name | (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-methylbutanoate |
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Traditional Name | (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C |
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InChI Identifier | InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1 |
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InChI Key | OGQXAZJUVVPCRL-WISYIIOYSA-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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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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