Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:35:54 UTC |
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Updated at | 2022-09-12 16:35:54 UTC |
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NP-MRD ID | NP0330843 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (11s,14s,16r,18s)-13-ethylidene-1-azapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
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Description | Methyl (11S,14S,16R,18S)-13-ethylidene-1-azapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]Octadeca-2,4,6,8(17)-tetraene-18-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. methyl (11s,14s,16r,18s)-13-ethylidene-1-azapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]octadeca-2,4,6,8(17)-tetraene-18-carboxylate is found in Kopsia arborea. Based on a literature review very few articles have been published on methyl (11S,14S,16R,18S)-13-ethylidene-1-azapentacyclo[12.3.1.0²,⁷.0⁸,¹⁷.0¹¹,¹⁶]Octadeca-2,4,6,8(17)-tetraene-18-carboxylate. |
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Structure | COC(=O)[C@@H]1[C@H]2C[C@@H]3[C@@H](CCC4=C3N1C1=CC=CC=C41)CC2=CC InChI=1S/C21H23NO2/c1-3-12-10-13-8-9-15-14-6-4-5-7-18(14)22-19(15)17(13)11-16(12)20(22)21(23)24-2/h3-7,13,16-17,20H,8-11H2,1-2H3/t13-,16-,17+,20-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (11S,14S,16R,18S)-13-ethylidene-1-azapentacyclo[12.3.1.0,.0,.0,]octadeca-2,4,6,8(17)-tetraene-18-carboxylic acid | Generator |
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Chemical Formula | C21H23NO2 |
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Average Mass | 321.4200 Da |
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Monoisotopic Mass | 321.17288 Da |
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IUPAC Name | methyl (11S,14S,16R,18S)-13-ethylidene-1-azapentacyclo[12.3.1.0^{2,7}.0^{8,17}.0^{11,16}]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
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Traditional Name | methyl (11S,14S,16R,18S)-13-ethylidene-1-azapentacyclo[12.3.1.0^{2,7}.0^{8,17}.0^{11,16}]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@H]1[C@H]2C[C@@H]3[C@@H](CCC4=C3N1C1=CC=CC=C41)CC2=CC |
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InChI Identifier | InChI=1S/C21H23NO2/c1-3-12-10-13-8-9-15-14-6-4-5-7-18(14)22-19(15)17(13)11-16(12)20(22)21(23)24-2/h3-7,13,16-17,20H,8-11H2,1-2H3/t13-,16-,17+,20-/m0/s1 |
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InChI Key | HFXXDZJHJWIFBV-NYYTWLDWSA-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- Alpha-amino acid ester
- 3-alkylindole
- Alpha-amino acid or derivatives
- Indole
- Benzenoid
- Heteroaromatic compound
- Methyl ester
- Pyrrole
- Carboxylic acid ester
- Azacycle
- 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
- 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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