Chem
J-GLOBAL ID:200907072548351520   Nikkaji number:J679.997C

2-[(1S,5R)-4-Methyl-6-(4-chlorophenyl)-1-azabicyclo[3.3.1]nona-3,6-dien-3-yl]-4,5-diethoxybenzenesulfonic acid

2-[(1S,5R)-4-メチル-6-(4-クロロフェニル)-1-アザビシクロ[3.3.1]ノナ-3,6-ジエン-3-イル]-4,5-ジエトキシベンゼンスルホン酸
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: C25H28ClNO5S
Molecular formula furigana: C25-H28-CL-N-O5-S
Molecular weight: 490.010
InChI: InChI=1S/C25H28ClNO5S/c1-4-31-23-12-20(25(33(28,29)30)13-24(23)32-5-2)22-15-27-11-10-19(21(14-27)16(22)3)17-6-8-18(26)9-7-17/h6-10,12-13,21H,4-5,11,14-15H2,1-3H3,(H,28,29,30)/t21-/m1/s1
InChI key: PFUKMTMOEJDAQH-OAQYLSRUSA-N
SMILES: CCOc1cc(C2=C(C)[C@H]3CN(CC=C3c3ccc(Cl)cc3)C2)c(cc1OCC)S(=O)(=O)O
Systematic name  (3):
  • 2-[(1S,5R)-4-メチル-6-(4-クロロフェニル)-1-アザビシクロ[3.3.1]ノナ-3,6-ジエン-3-イル]-4,5-ジエトキシベンゼンスルホン酸
  • 2-[(5R)-6-(4-クロロフェニル)-4-メチル-1-アザビシクロ[3.3.1]ノナ-3,6-ジエン-3-イル]-4,5-ジエトキシベンゼン-1-スルホン酸
  • 2-[(5R)-6-(4-chlorophenyl)-4-methyl-1-azabicyclo[3.3.1]nona-3,6-dien-3-yl]-4,5-diethoxybenzene-1-sulfonic acid
Other name (1):
  • 2-[(1S,5R)-4-Methyl-6-(4-chlorophenyl)-1-azabicyclo[3.3.1]nona-3,6-dien-3-yl]-4,5-diethoxybenzenesulfonic acid
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