Chem
J-GLOBAL ID:200907048753976267   Nikkaji number:J1.322.643A

(1R,2S,4R)-2-[[2-[(Z)-3-Acetoxy-1-propenyl]anilino]thioxomethyl]-6-ethyl-7-azabicyclo[2.2.2]octa-5-ene-2,7-dicarboxylic acid 2-methyl 7-benzyl ester

(1R,2S,4R)-2-[[2-[(Z)-3-アセトキシ-1-プロペニル]アニリノ]チオキソメチル]-6-エチル-7-アザビシクロ[2.2.2]オクタ-5-エン-2,7-ジカルボン酸2-メチル7-ベンジル
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: C31H34N2O6S
Molecular formula furigana: C31-H34-N2-O6-S
Molecular weight: 562.680
InChI: InChI=1S/C31H34N2O6S/c1-4-24-17-23-18-31(29(35)37-3,27(24)33(19-23)30(36)39-20-22-11-6-5-7-12-22)28(40)32-26-15-9-8-13-25(26)14-10-16-38-21(2)34/h5-15,17,23,27H,4,16,18-20H2,1-3H3,(H,32,40)/b14-10-/t23-,27+,31+/m0/s1
InChI key: QKGDBGJSCQOGQJ-NBXICDIQSA-N
SMILES: CCC1=C[C@@H]2CN([C@H]1[C@](C2)(C(=S)Nc1ccccc1/C=C\COC(=O)C)C(=O)OC)C(=O)OCc1ccccc1
Systematic name  (4):
  • (1R,2S,4R)-2-[[2-[(Z)-3-アセトキシ-1-プロペニル]アニリノ]チオキソメチル]-6-エチル-7-アザビシクロ[2.2.2]オクタ-5-エン-2,7-ジカルボン酸2-メチル7-ベンジル
  • (1R,4R,6S)-6-[[2-[(Z)-3-アセトキシ-1-プロペニル]フェニル]チオカルバモイル]-7-エチル-2-アザビシクロ[2.2.2]オクタ-7-エン-2,6-ジカルボン酸2-ベンジル6-メチル
  • 2-ベンジル 6-メチル (1R,4R,6S)-6-({2-[(1Z)-3-(アセチルオキシ)プロパ-1-エン-1-イル]フェニル}カルバモチオイル)-7-エチル-2-アザビシクロ[2.2.2]オクタ-7-エン-2,6-ジカルボキシラート
  • 2-benzyl 6-methyl (1R,4R,6S)-6-({2-[(1Z)-3-(acetyloxy)prop-1-en-1-yl]phenyl}carbamothioyl)-7-ethyl-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
Other name (2):
  • (1R,2S,4R)-2-[[2-[(Z)-3-Acetoxy-1-propenyl]anilino]thioxomethyl]-6-ethyl-7-azabicyclo[2.2.2]octa-5-ene-2,7-dicarboxylic acid 2-methyl 7-benzyl ester
  • (1R,4R,6S)-6-[[2-[(Z)-3-Acetoxy-1-propenyl]phenyl]thiocarbamoyl]-7-ethyl-2-azabicyclo[2.2.2]octa-7-ene-2,6-dicarboxylic acid 2-benzyl 6-methyl ester
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