Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:56:58 UTC |
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Updated at | 2021-06-30 00:19:20 UTC |
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NP-MRD ID | NP0043582 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | casuarinine I |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL2409141 belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. casuarinine I is found in Lycopodiastrum casuarinoides. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2409141 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]N1C(=O)C([H])=C([H])C2=C1C([H])([H])[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]22N(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12[H] InChI=1S/C17H22N2O/c1-10-6-12-7-14-13(4-5-15(20)18-14)17(8-10)16(12)11(2)9-19(17)3/h4-6,11-12,16H,7-9H2,1-3H3,(H,18,20)/t11-,12+,16-,17+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H22N2O |
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Average Mass | 270.3760 Da |
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Monoisotopic Mass | 270.17321 Da |
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IUPAC Name | (1R,9R,10S,11S)-11,13,15-trimethyl-6,13-diazatetracyclo[7.4.3.0^{1,10}.0^{2,7}]hexadeca-2(7),3,15-trien-5-one |
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Traditional Name | (1R,9R,10S,11S)-11,13,15-trimethyl-6,13-diazatetracyclo[7.4.3.0^{1,10}.0^{2,7}]hexadeca-2(7),3,15-trien-5-one |
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CAS Registry Number | Not Available |
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SMILES | [H]N1C(=O)C([H])=C([H])C2=C1C([H])([H])[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]22N(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12[H] |
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InChI Identifier | InChI=1S/C17H22N2O/c1-10-6-12-7-14-13(4-5-15(20)18-14)17(8-10)16(12)11(2)9-19(17)3/h4-6,11-12,16H,7-9H2,1-3H3,(H,18,20)/t11-,12+,16-,17+/m1/s1 |
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InChI Key | SPLMGOUKRILOLN-AWBCAMRRSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. |
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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 | Quinolones and derivatives |
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Direct Parent | Quinolones and derivatives |
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Alternative Parents | |
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Substituents | - Quinolone
- Indole or derivatives
- Pyridinone
- Aralkylamine
- Pyridine
- N-alkylpyrrolidine
- Pyrrolidine
- Heteroaromatic compound
- Lactam
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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