Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 14:31:36 UTC |
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Updated at | 2022-04-28 14:31:36 UTC |
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NP-MRD ID | NP0069207 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Leptocarpinine |
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Description | 13-[6-(Methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-12-methyl-14-methylidene-3,5-dioxa-12-azatricyclo[7.5.0.0²,⁶]Tetradeca-1(9),2(6),7,12-tetraen-12-ium belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Leptocarpinine is found in Hypecoum leptocarpum and Hypercoum leptocarpum. 13-[6-(Methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-12-methyl-14-methylidene-3,5-dioxa-12-azatricyclo[7.5.0.0²,⁶]Tetradeca-1(9),2(6),7,12-tetraen-12-ium is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC2=C(OCO2)C=C1C1=[N+](C)CCC2=CC=C3OCOC3=C2C1=C InChI=1S/C22H20NO6/c1-12-19-13(4-5-16-21(19)29-11-26-16)6-7-23(2)20(12)14-8-17-18(28-10-27-17)9-15(14)22(24)25-3/h4-5,8-9H,1,6-7,10-11H2,2-3H3/q+1 |
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Synonyms | Not Available |
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Chemical Formula | C22H20NO6 |
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Average Mass | 394.4020 Da |
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Monoisotopic Mass | 394.12851 Da |
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IUPAC Name | 13-[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-12-methyl-14-methylidene-3,5-dioxa-12-azatricyclo[7.5.0.0²,⁶]tetradeca-1,6,8,12-tetraen-12-ium |
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Traditional Name | 13-[6-(methoxycarbonyl)-2H-1,3-benzodioxol-5-yl]-12-methyl-14-methylidene-3,5-dioxa-12-azatricyclo[7.5.0.0²,⁶]tetradeca-1,6,8,12-tetraen-12-ium |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC2=C(OCO2)C=C1C1=[N+](C)CCC2=CC=C3OCOC3=C2C1=C |
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InChI Identifier | InChI=1S/C22H20NO6/c1-12-19-13(4-5-16-21(19)29-11-26-16)6-7-23(2)20(12)14-8-17-18(28-10-27-17)9-15(14)22(24)25-3/h4-5,8-9H,1,6-7,10-11H2,2-3H3/q+1 |
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InChI Key | XIWJSLJOQFQKRN-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, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzazepines |
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Sub Class | Not Available |
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Direct Parent | Benzazepines |
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Alternative Parents | |
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Substituents | - Benzazepine
- Benzodioxole
- Azepine
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic cation
- 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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