Chem
J-GLOBAL ID：200907077850330487   Nikkaji number：J1.210.605J

Cocaine-d3

コカイン-d3
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C17H18[2H]3NO4
Molecular formula furigana： C17-H21-N-O4
Molecular weight： 306.376
InChI： InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1/i1D3
InChI key： ZPUCINDJVBIVPJ-MYLQKZLPSA-N
SMILES： C([2H])([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OC
Systematic name  (4)：
  • (1R,5S)-3β-ベンゾイルオキシ-8-[2H3]メチル-8-アザビシクロ[3.2.1]オクタン-2β-カルボン酸メチル
  • (1R,5S)-3β-(ベンゾイルオキシ)-8-(2H3)メチル-8-アザビシクロ[3.2.1]オクタン-2β-カルボン酸メチル
  • メチル (1R,2R,3S,5S)-3-(ベンゾイルオキシ)-8-(2H3)メチル-8-アザビシクロ[3.2.1]オクタン-2-カルボキシラート
  • methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Other name (6)：
  • (1R,5S)-3β-Benzoyloxy-8-[2H3]methyl-8-azabicyclo[3.2.1]octane-2β-carboxylic acid methyl ester
  • (1R,5S)-3β-(Benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2β-carboxylic acid methyl ester
  • コカイン-d3
  • Cocaine-d3
  • コカイン-N-(メチル-d3)
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CAS registry number： 138704-14-0
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