Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 21:40:22 UTC |
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Updated at | 2022-09-06 21:40:23 UTC |
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NP-MRD ID | NP0238301 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {14,14-dimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]nonadeca-2(10),4,6,8-tetraen-1-yl}methanol |
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Description | {14,14-Dimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]Nonadeca-2(10),4,6,8-tetraen-1-yl}methanol belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. {14,14-dimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]nonadeca-2(10),4,6,8-tetraen-1-yl}methanol is found in Aristotelia australasica. {14,14-Dimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]Nonadeca-2(10),4,6,8-tetraen-1-yl}methanol is a very strong basic compound (based on its pKa). |
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Structure | CC1(C)NC2CC3=C(NC4=CC=CC=C34)C3(CO)CCC1CC23 InChI=1S/C20H26N2O/c1-19(2)12-7-8-20(11-23)15(9-12)17(22-19)10-14-13-5-3-4-6-16(13)21-18(14)20/h3-6,12,15,17,21-23H,7-11H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H26N2O |
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Average Mass | 310.4410 Da |
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Monoisotopic Mass | 310.20451 Da |
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IUPAC Name | {14,14-dimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]nonadeca-2(10),4,6,8-tetraen-1-yl}methanol |
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Traditional Name | {14,14-dimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]nonadeca-2(10),4,6,8-tetraen-1-yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)NC2CC3=C(NC4=CC=CC=C34)C3(CO)CCC1CC23 |
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InChI Identifier | InChI=1S/C20H26N2O/c1-19(2)12-7-8-20(11-23)15(9-12)17(22-19)10-14-13-5-3-4-6-16(13)21-18(14)20/h3-6,12,15,17,21-23H,7-11H2,1-2H3 |
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InChI Key | ORYLMZKDRMYWGM-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, 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 pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. |
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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 | Pyrroloquinolines |
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Alternative Parents | |
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Substituents | - Carbazole
- Pyrroloquinoline
- 3-alkylindole
- Indole
- Indole or derivatives
- Aralkylamine
- Benzenoid
- Piperidine
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- 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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