Chem
J-GLOBAL ID:200907051320626076   Nikkaji number:J1.488.042I

(2S)-2β-(4-Methoxybenzyl)-4,4,7β-trimethyl-3-(2-bromo-4,5-dimethoxyphenethyl)-3,4,4aβ,5,6,7,8,8aα-octahydro-2H-1,3-benzoxazine

(2S)-2β-(4-メトキシベンジル)-4,4,7β-トリメチル-3-(2-ブロモ-4,5-ジメトキシフェネチル)-3,4,4aβ,5,6,7,8,8aα-オクタヒドロ-2H-1,3-ベンゾオキサジン
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: C29H40BrNO4
Molecular formula furigana: C29-H40-BR-N-O4
Molecular weight: 546.546
InChI: InChI=1S/C29H40BrNO4/c1-19-7-12-23-25(15-19)35-28(16-20-8-10-22(32-4)11-9-20)31(29(23,2)3)14-13-21-17-26(33-5)27(34-6)18-24(21)30/h8-11,17-19,23,25,28H,7,12-16H2,1-6H3/t19-,23-,25-,28+/m1/s1
InChI key: ICTFGOHTQUEZCJ-OXGXJUPYSA-N
SMILES: COc1ccc(C[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1
Systematic name  (3):
  • (2S)-2β-(4-メトキシベンジル)-4,4,7β-トリメチル-3-(2-ブロモ-4,5-ジメトキシフェネチル)-3,4,4aβ,5,6,7,8,8aα-オクタヒドロ-2H-1,3-ベンゾオキサジン
  • (2S,4aS,7R,8aR)-3-[2-(2-ブロモ-4,5-ジメトキシフェニル)エチル]-2-[(4-メトキシフェニル)メチル]-4,4,7-トリメチル-オクタヒドロ-2H-1,3-ベンゾオキサジン
  • (2S,4aS,7R,8aR)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-octahydro-2H-1,3-benzoxazine
Other name (1):
  • (2S)-2β-(4-Methoxybenzyl)-4,4,7β-trimethyl-3-(2-bromo-4,5-dimethoxyphenethyl)-3,4,4aβ,5,6,7,8,8aα-octahydro-2H-1,3-benzoxazine
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