Chem
J-GLOBAL ID：201507006224402267   Nikkaji number：J3.433.807H

Bis(3,5-dinitrobenzoic acid)(1S)-5α-(benzyloxymethyl)-6α,7α-bis(benzyloxy)cycloheptane-1β,4α-diyl ester

ビス(3,5-ジニトロ安息香酸)(1S)-5α-(ベンジルオキシメチル)-6α,7α-ビス(ベンジルオキシ)シクロヘプタン-1β,4α-ジイル
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： C43H38[N+]4O11[O-]4
Molecular formula furigana： C43-H38-N4-O15
Molecular weight： 850.790
InChI： InChI=1S/C43H38N4O15/c48-42(31-18-33(44(50)51)22-34(19-31)45(52)53)61-38-16-17-39(62-43(49)32-20-35(46(54)55)23-36(21-32)47(56)57)41(60-26-30-14-8-3-9-15-30)40(59-25-29-12-6-2-7-13-29)37(38)27-58-24-28-10-4-1-5-11-28/h1-15,18-23,37-41H,16-17,24-27H2/t37-,38-,39-,40-,41+/m0/s1
InChI key： WMUIXSAFZZVEIK-CCGZTEOWSA-N
SMILES： [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)O[C@H]1CC[C@H](OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1COCc1ccccc1
Systematic name  (3)：
  • ビス(3,5-ジニトロ安息香酸)(1S)-5α-(ベンジルオキシメチル)-6α,7α-ビス(ベンジルオキシ)シクロヘプタン-1β,4α-ジイル
  • (1S,2S,3S,4R,5S)-3,4-ビス(ベンジルオキシ)-2-[(ベンジルオキシ)メチル]-5-(3,5-ジニトロベンゾイルオキシ)シクロヘプチル 3,5-ジニトロベンゾアート
  • (1S,2S,3S,4R,5S)-3,4-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-(3,5-dinitrobenzoyloxy)cycloheptyl 3,5-dinitrobenzoate
Other name (1)：
  • Bis(3,5-dinitrobenzoic acid)(1S)-5α-(benzyloxymethyl)-6α,7α-bis(benzyloxy)cycloheptane-1β,4α-diyl ester
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