| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 20:08:01 UTC |
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| Updated at | 2021-07-15 17:06:51 UTC |
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| NP-MRD ID | NP0010705 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-acetyl-1,2,3,4-tetrahydro-β-carboline |
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| Provided By | NPAtlas |
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| Description | 2-Acetyl-1,2,3,4-tetrahydro-beta-carboline belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. 2-acetyl-1,2,3,4-tetrahydro-β-carboline is found in Fusarium incarnatum. 2-acetyl-1,2,3,4-tetrahydro-β-carboline was first documented in 2012 (PMID: 22439674). Based on a literature review very few articles have been published on 2-acetyl-1,2,3,4-tetrahydro-beta-carboline. |
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| Structure | [H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C1C([H])([H])N(C(=O)C([H])([H])[H])C([H])([H])C2([H])[H] InChI=1S/C13H14N2O/c1-9(16)15-7-6-11-10-4-2-3-5-12(10)14-13(11)8-15/h2-5,14H,6-8H2,1H3 |
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| Synonyms | | Value | Source |
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| 2-Acetyl-1,2,3,4-tetrahydro-b-carboline | Generator | | 2-Acetyl-1,2,3,4-tetrahydro-β-carboline | Generator |
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| Chemical Formula | C13H14N2O |
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| Average Mass | 214.2680 Da |
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| Monoisotopic Mass | 214.11061 Da |
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| IUPAC Name | 1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one |
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| Traditional Name | 1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)N1CCC2=C(C1)NC1=CC=CC=C21 |
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| InChI Identifier | InChI=1S/C13H14N2O/c1-9(16)15-7-6-11-10-4-2-3-5-12(10)14-13(11)8-15/h2-5,14H,6-8H2,1H3 |
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| InChI Key | OICIUFXGPRSWNZ-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 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
- Indole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Acetamide
- Carboxamide group
- Carboxylic acid derivative
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic nitrogen 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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