Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:39:51 UTC |
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Updated at | 2022-09-10 03:39:51 UTC |
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NP-MRD ID | NP0294912 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,12br)-3-ethyl-2-(2-hydroxyethyl)-5-methyl-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-5-ium |
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Description | Lercheine belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (2r,3r,12br)-3-ethyl-2-(2-hydroxyethyl)-5-methyl-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-5-ium is found in Lerchea bracteata. Based on a literature review very few articles have been published on Lercheine. |
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Structure | CC[C@H]1C[N+]2(C)CCC3=C(NC4=CC=CC=C34)[C@H]2C[C@@H]1CCO InChI=1S/C20H29N2O/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15(14)9-11-23/h4-7,14-15,19,21,23H,3,8-13H2,1-2H3/q+1/t14-,15-,19+,22?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H29N2O |
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Average Mass | 313.4640 Da |
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Monoisotopic Mass | 313.22744 Da |
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IUPAC Name | (2R,3R,12bR)-3-ethyl-2-(2-hydroxyethyl)-5-methyl-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium |
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Traditional Name | (2R,3R,12bR)-3-ethyl-2-(2-hydroxyethyl)-5-methyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H]1C[N+]2(C)CCC3=C(NC4=CC=CC=C34)[C@H]2C[C@@H]1CCO |
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InChI Identifier | InChI=1S/C20H29N2O/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15(14)9-11-23/h4-7,14-15,19,21,23H,3,8-13H2,1-2H3/q+1/t14-,15-,19+,22?/m0/s1 |
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InChI Key | GQHMLAHWHZYXRK-FGEHUHIKSA-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. |
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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 | Pyridoindoles |
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Direct Parent | Beta carbolines |
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Alternative Parents | |
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Substituents | - Beta-carboline
- 3-alkylindole
- Quinolizine
- Indole
- Aralkylamine
- Piperidine
- Benzenoid
- Tetraalkylammonium salt
- Heteroaromatic compound
- Pyrrole
- Quaternary ammonium salt
- Azacycle
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- 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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