Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:10:03 UTC |
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Updated at | 2022-09-09 22:10:03 UTC |
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NP-MRD ID | NP0291171 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate |
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Description | AC1NSU6A belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate is found in Datura inoxia. AC1NSU6A is a very strong basic compound (based on its pKa). |
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Structure | COC1=CC=C(C=C1)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C16H21NO3/c1-17-12-5-6-13(17)10-15(9-12)20-16(18)11-3-7-14(19-2)8-4-11/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H21NO3 |
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Average Mass | 275.3480 Da |
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Monoisotopic Mass | 275.15214 Da |
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IUPAC Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate |
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Traditional Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)OC1CC2CCC(C1)N2C |
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InChI Identifier | InChI=1S/C16H21NO3/c1-17-12-5-6-13(17)10-15(9-12)20-16(18)11-3-7-14(19-2)8-4-11/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3 |
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InChI Key | JOROTINCCHPFDK-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | P-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - P-methoxybenzoic acid or derivatives
- Benzoate ester
- Tropane alkaloid
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid or derivatives
- Carboxylic acid ester
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Ether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- 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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