Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 12:56:36 UTC |
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Updated at | 2022-09-07 12:56:36 UTC |
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NP-MRD ID | NP0250178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-2-[(5s,7r,9s)-9-ethoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal |
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Description | (2E)-2-[(5S,7R,9S)-9-ethoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]Heptadeca-1(17),11,13,15-tetraen-7-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-[(5s,7r,9s)-9-ethoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal is found in Strychnos johnsonii. Based on a literature review very few articles have been published on (2E)-2-[(5S,7R,9S)-9-ethoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]Heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal. |
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Structure | CCO[C@H]1C[C@@H](C[C@@H]2N(C)CCC3=C2N1C1=CC=CC=C31)C(=C/C)\C=O InChI=1S/C22H28N2O2/c1-4-15(14-25)16-12-20-22-18(10-11-23(20)3)17-8-6-7-9-19(17)24(22)21(13-16)26-5-2/h4,6-9,14,16,20-21H,5,10-13H2,1-3H3/b15-4-/t16-,20+,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H28N2O2 |
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Average Mass | 352.4780 Da |
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Monoisotopic Mass | 352.21508 Da |
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IUPAC Name | (2E)-2-[(5S,7R,9S)-9-ethoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal |
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Traditional Name | (2E)-2-[(5S,7R,9S)-9-ethoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal |
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CAS Registry Number | Not Available |
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SMILES | CCO[C@H]1C[C@@H](C[C@@H]2N(C)CCC3=C2N1C1=CC=CC=C31)C(=C/C)\C=O |
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InChI Identifier | InChI=1S/C22H28N2O2/c1-4-15(14-25)16-12-20-22-18(10-11-23(20)3)17-8-6-7-9-19(17)24(22)21(13-16)26-5-2/h4,6-9,14,16,20-21H,5,10-13H2,1-3H3/b15-4-/t16-,20+,21+/m1/s1 |
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InChI Key | VRGSMYCUMKUHGF-XJOADTRWSA-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
- Pyrroloazepine
- Indole
- Azepine
- Aralkylamine
- Benzenoid
- Alpha,beta-unsaturated aldehyde
- Enal
- Heteroaromatic compound
- Pyrrole
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Aldehyde
- 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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