Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:55:54 UTC |
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Update Date | 2016-11-09 01:16:09 UTC |
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Accession Number | CHEM020224 |
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Identification |
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Common Name | (+)-Cyclazocine |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C18H25NO |
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Average Molecular Mass | 271.404 g/mol |
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Monoisotopic Mass | 271.194 g/mol |
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CAS Registry Number | 7313-87-3 |
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IUPAC Name | (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol |
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Traditional Name | (1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol |
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SMILES | [H][C@@]1(C)[C@]2([H])CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC1CC1 |
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InChI Identifier | InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m1/s1 |
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InChI Key | YQYVFVRQLZMJKJ-UUWFMWQGSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | 6,7-benzomorphans |
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Sub Class | 2,6-dimethyl-3-benzazocines |
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Direct Parent | 2,6-dimethyl-3-benzazocines |
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Alternative Parents | |
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Substituents | - 2,6-dimethyl-3-benzazocine
- 4-hydroxy-6,7-benzomorphan
- Benzazocine
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Organoheterocyclic compound
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-3090000000-937e009c5f8f71ab8c91 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9030000000-8cf7e04143035ec4a9fd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-074ad28cff2a6ba96422 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-92f263698920aa1fd4fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1090000000-3ea2cbe682c0a9d4e48b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxu-4290000000-ee7f27f70022a93cf1a9 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 6603759 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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