Chem
J-GLOBAL ID：200907000369912054   Nikkaji number：J2.765.309J

3β-Nitro-4α-(4-methylphenyl)-4,4aα,5,6,7,8-hexahydro-2H-1-benzopyran-8aβ(3H)-ol

(3S,4S,4aR,8aS)-4-(4-メチルフェニル)-3-ニトロ-オクタヒドロ-2H-1-ベンゾピラン-8a-オール
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： C16H21[N+]O3[O-]
Molecular formula furigana： C16-H21-N-O4
Molecular weight： 291.347
InChI： InChI=1S/C16H21NO4/c1-11-5-7-12(8-6-11)15-13-4-2-3-9-16(13,18)21-10-14(15)17(19)20/h5-8,13-15,18H,2-4,9-10H2,1H3/t13-,14-,15-,16+/m1/s1
InChI key： ZKKULJGJJYJVDP-FPCVCCKLSA-N
SMILES： Cc1ccc(cc1)[C@H]1[C@@H](CO[C@@]2(O)CCCC[C@H]12)[N+](=O)[O-]
Systematic name  (3)：
  • 3β-ニトロ-4α-(4-メチルフェニル)-4,4aα,5,6,7,8-ヘキサヒドロ-2H-1-ベンゾピラン-8aβ(3H)-オール
  • (3S,4S,4aR,8aS)-4-(4-メチルフェニル)-3-ニトロ-オクタヒドロ-2H-1-ベンゾピラン-8a-オール
  • (3S,4S,4aR,8aS)-4-(4-methylphenyl)-3-nitro-octahydro-2H-1-benzopyran-8a-ol
Other name (1)：
  • 3β-Nitro-4α-(4-methylphenyl)-4,4aα,5,6,7,8-hexahydro-2H-1-benzopyran-8aβ(3H)-ol
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