Chem
J-GLOBAL ID：200907000528720951   Nikkaji number：J990.757B

(8α,9R)-1-[3,5-Bis(trifluoromethyl)benzyl]-6′-methoxy-9-hydroxycinchonan-1-ium

(8α,9R)-1-[3,5-ビス(トリフルオロメチル)ベンジル]-6′-メトキシ-9-ヒドロキシシンコナン-1-イウム
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： C29H29F6N[N+]O2
Molecular formula furigana： C29-H29-F6-N2-O2
Molecular weight： 551.553
InChI： InChI=1S/C29H29F6N2O2/c1-3-18-16-37(15-17-10-20(28(30,31)32)13-21(11-17)29(33,34)35)9-7-19(18)12-26(37)27(38)23-6-8-36-25-5-4-22(39-2)14-24(23)25/h3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3/q+1/t18-,19-,26-,27+,37+/m0/s1
InChI key： OBQCNRNVWBMHOZ-PIAIFMOTSA-N
SMILES： COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@@+]3(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C[C@@H]4C=C)c2c1
Systematic name  (4)：
  • (αR,1S,4S)-α-(6-メトキシ-4-キノリニル)-1β-[3,5-ビス(トリフルオロメチル)ベンジル]-5β-ビニルキヌクリジニウム-2α-メタノール
  • (8α,9R)-1-[3,5-ビス(トリフルオロメチル)ベンジル]-6′-メトキシ-9-ヒドロキシシンコナン-1-イウム
  • (1S,2S,4S,5R)-1-{[3,5-ビス(トリフルオロメチル)フェニル]メチル}-5-エテニル-2-[(R)-ヒドロキシ(6-メトキシキノリン-4-イル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム
  • (1S,2S,4S,5R)-1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
Other name (2)：
  • (αR,1S,4S)-α-(6-Methoxy-4-quinolinyl)-1β-[3,5-bis(trifluoromethyl)benzyl]-5β-vinylquinuclidinium-2α-methanol
  • (8α,9R)-1-[3,5-Bis(trifluoromethyl)benzyl]-6′-methoxy-9-hydroxycinchonan-1-ium
Thsaurus map：
Thesaurus Map

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