Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:32:49 UTC |
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Updated at | 2022-09-05 22:32:49 UTC |
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NP-MRD ID | NP0221065 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,12r,15s,17s)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]nonadeca-2(10),4,6,8-tetraen-19-one |
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Description | Aristolasicone 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. (1r,12r,15s,17s)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]nonadeca-2(10),4,6,8-tetraen-19-one is found in Aristotelia australasica. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on Aristolasicone (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687). |
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Structure | CC1(C)N[C@@H]2CC3=C(NC4=CC=CC=C34)[C@]3(C)CC(=O)[C@H]1C[C@H]23 InChI=1S/C20H24N2O/c1-19(2)14-9-13-16(22-19)8-12-11-6-4-5-7-15(11)21-18(12)20(13,3)10-17(14)23/h4-7,13-14,16,21-22H,8-10H2,1-3H3/t13-,14-,16-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H24N2O |
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Average Mass | 308.4250 Da |
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Monoisotopic Mass | 308.18886 Da |
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IUPAC Name | (1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.0^{2,10}.0^{4,9}.0^{12,17}]nonadeca-2(10),4,6,8-tetraen-19-one |
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Traditional Name | (1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.0^{2,10}.0^{4,9}.0^{12,17}]nonadeca-2(10),4,6,8-tetraen-19-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)N[C@@H]2CC3=C(NC4=CC=CC=C34)[C@]3(C)CC(=O)[C@H]1C[C@H]23 |
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InChI Identifier | InChI=1S/C20H24N2O/c1-19(2)14-9-13-16(22-19)8-12-11-6-4-5-7-15(11)21-18(12)20(13,3)10-17(14)23/h4-7,13-14,16,21-22H,8-10H2,1-3H3/t13-,14-,16-,20-/m1/s1 |
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InChI Key | BGFZRKXPCFAWIX-NOAAKOMESA-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
- Ketone
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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