Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:28:21 UTC |
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Updated at | 2022-09-07 21:28:21 UTC |
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NP-MRD ID | NP0256589 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-methoxy-3h,4h,9h-pyrido[3,4-b]indole-1-carboxylic acid |
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Description | 7-Methoxy-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. 7-methoxy-3h,4h,9h-pyrido[3,4-b]indole-1-carboxylic acid is found in Banisteriopsis caapi. 7-Methoxy-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid is a moderately basic compound (based on its pKa). |
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Structure | COC1=CC=C2C(NC3=C2CCN=C3C(O)=O)=C1 InChI=1S/C13H12N2O3/c1-18-7-2-3-8-9-4-5-14-12(13(16)17)11(9)15-10(8)6-7/h2-3,6,15H,4-5H2,1H3,(H,16,17) |
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Synonyms | Value | Source |
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7-Methoxy-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate | Generator | Harmalinate | Generator |
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Chemical Formula | C13H12N2O3 |
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Average Mass | 244.2500 Da |
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Monoisotopic Mass | 244.08479 Da |
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IUPAC Name | 7-methoxy-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid |
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Traditional Name | 7-methoxy-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C(NC3=C2CCN=C3C(O)=O)=C1 |
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InChI Identifier | InChI=1S/C13H12N2O3/c1-18-7-2-3-8-9-4-5-14-12(13(16)17)11(9)15-10(8)6-7/h2-3,6,15H,4-5H2,1H3,(H,16,17) |
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InChI Key | YORAHDDRCPQNEN-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 harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Harmala alkaloids |
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Sub Class | Not Available |
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Direct Parent | Harmala alkaloids |
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Alternative Parents | |
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Substituents | - Harmaline
- Harman
- Beta-carboline
- Pyridoindole
- 3-alkylindole
- Indole
- Indole or derivatives
- Anisole
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Ketimine
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Imine
- Carbonyl group
- Organic nitrogen compound
- 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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