| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 22:30:59 UTC |
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| Updated at | 2022-04-28 22:30:59 UTC |
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| NP-MRD ID | NP0077356 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Wakayin |
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| Description | Wakayin belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton. Wakayin is found in Clavelina sp. Wakayin is a very strong basic compound (based on its pKa). |
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| Structure | O=C1C2=C3C(CCN=C3C3=C1NC=C3C1=CNC3=CC=CC=C13)=CN2 InChI=1S/C20H14N4O/c25-20-18-15-10(7-23-18)5-6-21-17(15)16-13(9-24-19(16)20)12-8-22-14-4-2-1-3-11(12)14/h1-4,7-9,22-24H,5-6H2 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H14N4O |
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| Average Mass | 326.3590 Da |
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| Monoisotopic Mass | 326.11676 Da |
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| IUPAC Name | 3-(1H-indol-3-yl)-5,9,14-triazatetracyclo[6.6.1.0²,⁶.0¹¹,¹⁵]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one |
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| Traditional Name | 3-(1H-indol-3-yl)-5,9,14-triazatetracyclo[6.6.1.0²,⁶.0¹¹,¹⁵]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one |
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| CAS Registry Number | Not Available |
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| SMILES | O=C1C2=C3C(CCN=C3C3=C1NC=C3C1=CNC3=CC=CC=C13)=CN2 |
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| InChI Identifier | InChI=1S/C20H14N4O/c25-20-18-15-10(7-23-18)5-6-21-17(15)16-13(9-24-19(16)20)12-8-22-14-4-2-1-3-11(12)14/h1-4,7-9,22-24H,5-6H2 |
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| InChI Key | XUKANBLDSRNPMH-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 | | Species Name | Source | Reference |
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| Clavelina sp. | Animalia | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Pyrroloquinolines |
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| Direct Parent | Pyrrolo[4,3,2-de]quinolines |
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| Alternative Parents | |
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| Substituents | - Pyrrolo[4,3,2-de]quinoline
- Indole
- Indole or derivatives
- Aryl ketone
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Ketimine
- Ketone
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Imine
- Organic oxygen compound
- 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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