Chem
J-GLOBAL ID：200907062851399327
Nikkaji number：J1.912.938A
(1R)-2-[(E)-[6-(Tosyloxy)-7-methyl-1,3-benzodioxole-5-yl]methylene]-3-benzyl-4-oxo-8-methyl-9-methoxy-10-hydroxy-1,2,3,4,5,6-hexahydro-1β,5β-epimino-3-benzazocine-11-carboxylic acid isopropyl ester
(1R)-2-[(E)-[6-(トシルオキシ)-7-メチル-1,3-ベンゾジオキソール-5-イル]メチレン]-3-ベンジル-4-オキソ-8-メチル-9-メトキシ-10-ヒドロキシ-1,2,3,4,5,6-ヘキサヒドロ-1β,5β-エピミノ-3-ベンゾアゾシン-11-カルボン酸イソプロピル
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
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
Molecular formula： C40H40N2O10S
Molecular formula furigana： C40-H40-N2-O10-S
Molecular weight： 740.820
InChI：
InChI=1S/C40H40N2O10S/c1-22(2)51-40(45)42-31-17-27-16-24(4)36(48-6)35(43)33(27)34(42)30(41(39(31)44)20-26-10-8-7-9-11-26)18-28-19-32-38(50-21-49-32)25(5)37(28)52-53(46,47)29-14-12-23(3)13-15-29/h7-16,18-19,22,31,34,43H,17,20-21H2,1-6H3/b30-18+/t31-,34-/m0/s1
InChI key：
AEUMLMPBWPSZPM-GUIKVLSSSA-N
SMILES：
COc1c(C)cc2C[C@@H]3N([C@@H](/C(=C\c4cc5OCOc5c(C)c4OS(=O)(=O)c4ccc(C)cc4)/N(Cc4ccccc4)C3=O)c2c1O)C(=O)OC(C)C
Systematic name (3)：
- (1R)-2-[(E)-[6-(トシルオキシ)-7-メチル-1,3-ベンゾジオキソール-5-イル]メチレン]-3-ベンジル-4-オキソ-8-メチル-9-メトキシ-10-ヒドロキシ-1,2,3,4,5,6-ヘキサヒドロ-1β,5β-エピミノ-3-ベンゾアゾシン-11-カルボン酸イソプロピル
- プロパン-2-イル (1R,9S,12E)-11-ベンジル-3-ヒドロキシ-4-メトキシ-5-メチル-12-({7-メチル-6-[(4-メチルベンゼンスルホニル)オキシ]-2H-1,3-ベンゾジオキソール-5-イル}メチリデン)-10-オキソ-11,13-ジアザトリシクロ[7.3.1.02,7]トリデカ-2,4,6-トリエン-13-カルボキシラート
- propan-2-yl (1R,9S,12E)-11-benzyl-3-hydroxy-4-methoxy-5-methyl-12-({7-methyl-6-[(4-methylbenzenesulfonyl)oxy]-2H-1,3-benzodioxol-5-yl}methylidene)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
- (1R)-2-[(E)-[6-(Tosyloxy)-7-methyl-1,3-benzodioxole-5-yl]methylene]-3-benzyl-4-oxo-8-methyl-9-methoxy-10-hydroxy-1,2,3,4,5,6-hexahydro-1β,5β-epimino-3-benzazocine-11-carboxylic acid isopropyl ester
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