Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:25:45 UTC |
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Updated at | 2022-09-10 00:25:45 UTC |
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NP-MRD ID | NP0292749 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate |
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Description | (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]Octan-3-yl 2-phenylprop-2-enoate belongs to the class of organic compounds known as tropane alkaloids. (1r,3s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate is found in Datura inoxia and Hyoscyamus pusillus. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]Octan-3-yl 2-phenylprop-2-enoate is a very strong basic compound (based on its pKa). |
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Structure | CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(=C)C1=CC=CC=C1 InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16+ |
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Synonyms | Value | Source |
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(1R,3S,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoic acid | Generator | Apoatropin | PhytoBank | Apohyoscyamin | PhytoBank | Apohyoscyamine | PhytoBank | Atropamin | PhytoBank | Atropamine | PhytoBank | Atropyltropeine | PhytoBank |
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Chemical Formula | C17H21NO2 |
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Average Mass | 271.3600 Da |
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Monoisotopic Mass | 271.15723 Da |
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IUPAC Name | (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate |
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Traditional Name | (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(=C)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16+ |
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InChI Key | WPUIZWXOSDVQJU-ZSHCYNCHSA-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 tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Tropane alkaloids |
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Sub Class | Not Available |
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Direct Parent | Tropane alkaloids |
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Alternative Parents | |
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Substituents | - Tropane alkaloid
- Styrene
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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