Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:02:02 UTC |
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Updated at | 2022-09-09 22:02:02 UTC |
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NP-MRD ID | NP0291074 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4r,12s,13r,20r)-5,16-diazahexacyclo[11.6.1.1¹,⁴.0⁴,¹².0⁶,¹¹.0¹⁶,²⁰]henicosa-6,8,10-trien-2-one |
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Description | (1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.1¹,⁴.0⁴,¹².0⁶,¹¹.0¹⁶,²⁰]Henicosa-6,8,10-trien-2-one belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on (1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.1¹,⁴.0⁴,¹².0⁶,¹¹.0¹⁶,²⁰]Henicosa-6,8,10-trien-2-one. |
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Structure | O=C1C[C@]23C[C@]11CCCN4CC[C@@H]([C@H]14)[C@H]2C1=CC=CC=C1N3 InChI=1S/C19H22N2O/c22-15-10-19-11-18(15)7-3-8-21-9-6-13(17(18)21)16(19)12-4-1-2-5-14(12)20-19/h1-2,4-5,13,16-17,20H,3,6-11H2/t13-,16-,17-,18-,19+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H22N2O |
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Average Mass | 294.3980 Da |
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Monoisotopic Mass | 294.17321 Da |
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IUPAC Name | (1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.1^{1,4}.0^{4,12}.0^{6,11}.0^{16,20}]henicosa-6,8,10-trien-2-one |
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Traditional Name | (1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.1^{1,4}.0^{4,12}.0^{6,11}.0^{16,20}]henicosa-6,8,10-trien-2-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1C[C@]23C[C@]11CCCN4CC[C@@H]([C@H]14)[C@H]2C1=CC=CC=C1N3 |
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InChI Identifier | InChI=1S/C19H22N2O/c22-15-10-19-11-18(15)7-3-8-21-9-6-13(17(18)21)16(19)12-4-1-2-5-14(12)20-19/h1-2,4-5,13,16-17,20H,3,6-11H2/t13-,16-,17-,18-,19+/m1/s1 |
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InChI Key | KQOTZCMTYZMKDE-PYJZQUQOSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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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 | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- Azaspirodecane
- Quinolidine
- Dihydroindole
- Indolizidine
- Secondary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Azacycle
- Secondary amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- 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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