Chem
J-GLOBAL ID：200907002986745214
Nikkaji number：J2.576.334C
2β,4β,5α-Triacetoxy-3α-(benzyloxy)-3-(benzyloxymethyl)-6α-nitrocyclohexane-1β-carbaldehyde diphenyl dithioacetal
2β,4β,5α-トリアセトキシ-3α-(ベンジルオキシ)-3-(ベンジルオキシメチル)-6α-ニトロシクロヘキサン-1β-カルボアルデヒドジフェニルジチオアセタール
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： C40H41[N+]O9[O-]S2
Molecular formula furigana： C40-H41-N-O10-S2
Molecular weight： 759.890
InChI：
InChI=1S/C40H41NO10S2/c1-27(42)49-36-35(41(45)46)34(39(52-32-20-12-6-13-21-32)53-33-22-14-7-15-23-33)37(50-28(2)43)40(38(36)51-29(3)44,48-25-31-18-10-5-11-19-31)26-47-24-30-16-8-4-9-17-30/h4-23,34-39H,24-26H2,1-3H3/t34-,35-,36-,37-,38+,40+/m1/s1
InChI key：
IHRLMTCNIDZTIE-SXPZIPFISA-N
SMILES：
CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@](COCc2ccccc2)(OCc2ccccc2)[C@H](OC(=O)C)[C@H](C(Sc2ccccc2)Sc2ccccc2)[C@H]1[N+](=O)[O-]
Systematic name (3)：
- 2β,4β,5α-トリアセトキシ-3α-(ベンジルオキシ)-3-(ベンジルオキシメチル)-6α-ニトロシクロヘキサン-1β-カルボアルデヒドジフェニルジチオアセタール
- (1S,2S,3R,4R,5R,6R)-3,6-ビス(アセチルオキシ)-2-(ベンジルオキシ)-2-[(ベンジルオキシ)メチル]-4-[ビス(フェニルスルファニル)メチル]-5-ニトロシクロヘキシル アセタート
- (1S,2S,3R,4R,5R,6R)-3,6-bis(acetyloxy)-2-(benzyloxy)-2-[(benzyloxy)methyl]-4-[bis(phenylsulfanyl)methyl]-5-nitrocyclohexyl acetate
- 2β,4β,5α-Triacetoxy-3α-(benzyloxy)-3-(benzyloxymethyl)-6α-nitrocyclohexane-1β-carbaldehyde diphenyl dithioacetal
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