Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 14:07:40 UTC |
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Updated at | 2022-04-28 14:07:40 UTC |
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NP-MRD ID | NP0068866 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Hedyocapitine |
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Description | 6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methyl-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,8,10,12,14,16-octaene belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (+)-Hedyocapitine is found in Hedyotis capitellata var.molis . Based on a literature review very few articles have been published on 6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methyl-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,8,10,12,14,16-octaene. |
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Structure | CC1=CC2=C3N=C4C=CC=CC4=C3C=CN2C(=C1)[C@@H]1OC1(C)C InChI=1S/C20H18N2O/c1-12-10-16-18-14(13-6-4-5-7-15(13)21-18)8-9-22(16)17(11-12)19-20(2,3)23-19/h4-11,19H,1-3H3/t19-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H18N2O |
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Average Mass | 302.3770 Da |
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Monoisotopic Mass | 302.14191 Da |
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IUPAC Name | 6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methyl-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,5,8,10,12,14,16-octaene |
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Traditional Name | 6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methyl-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,5,8,10,12,14,16-octaene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2=C3N=C4C=CC=CC4=C3C=CN2C(=C1)[C@@H]1OC1(C)C |
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InChI Identifier | InChI=1S/C20H18N2O/c1-12-10-16-18-14(13-6-4-5-7-15(13)21-18)8-9-22(16)17(11-12)19-20(2,3)23-19/h4-11,19H,1-3H3/t19-/m0/s1 |
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InChI Key | RKMRLOWKVPQNCJ-IBGZPJMESA-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
- Quinolizine
- Indole
- Methylpyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Pyrrole
- Oxacycle
- Azacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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