Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 18:46:02 UTC |
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Updated at | 2022-09-05 18:46:02 UTC |
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NP-MRD ID | NP0218188 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-2-[(2r,3z,12br)-3-(hydroxymethylidene)-4-oxo-1h,2h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]but-2-enal |
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Description | (2E)-2-[(2R,4R)-5-(hydroxymethylidene)-6-oxo-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11,13,15-tetraen-4-yl]but-2-enal belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (2e)-2-[(2r,3z,12br)-3-(hydroxymethylidene)-4-oxo-1h,2h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]but-2-enal is found in Nauclea orientalis. Based on a literature review very few articles have been published on (2E)-2-[(2R,4R)-5-(hydroxymethylidene)-6-oxo-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11,13,15-tetraen-4-yl]but-2-enal. |
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Structure | C\C=C(\C=O)[C@H]1C[C@H]2N(CCC3=C2NC2=CC=CC=C32)C(=O)\C1=C/O InChI=1S/C20H20N2O3/c1-2-12(10-23)15-9-18-19-14(13-5-3-4-6-17(13)21-19)7-8-22(18)20(25)16(15)11-24/h2-6,10-11,15,18,21,24H,7-9H2,1H3/b12-2-,16-11-/t15-,18-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H20N2O3 |
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Average Mass | 336.3910 Da |
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Monoisotopic Mass | 336.14739 Da |
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IUPAC Name | (2E)-2-[(2R,3Z,12bR)-3-(hydroxymethylidene)-4-oxo-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]but-2-enal |
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Traditional Name | (2E)-2-[(2R,3Z,12bR)-3-(hydroxymethylidene)-4-oxo-1H,2H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]but-2-enal |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C=O)[C@H]1C[C@H]2N(CCC3=C2NC2=CC=CC=C32)C(=O)\C1=C/O |
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InChI Identifier | InChI=1S/C20H20N2O3/c1-2-12(10-23)15-9-18-19-14(13-5-3-4-6-17(13)21-19)7-8-22(18)20(25)16(15)11-24/h2-6,10-11,15,18,21,24H,7-9H2,1H3/b12-2-,16-11-/t15-,18-/m1/s1 |
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InChI Key | HUJVAYKPOUYFBT-URTDTJLLSA-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
- Quinolizine
- 3-alkylindole
- Indole
- Delta-lactam
- Piperidinone
- Piperidine
- Benzenoid
- Alpha,beta-unsaturated aldehyde
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Pyrrole
- Vinylogous acid
- Enal
- Carboxamide group
- Lactam
- Azacycle
- Carboxylic acid derivative
- Enol
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Aldehyde
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- 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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