Chem
J-GLOBAL ID：200907000248893494
Nikkaji number：J963.239E
(αS,1S,4S)-α-(4-Quinolinyl)-1β-(2,3,4,5,6-pentamethylbenzyl)-5β-vinylquinuclidinium-2β-methanol
(αS,1S,4S)-α-(4-キノリニル)-1β-(2,3,4,5,6-ペンタメチルベンジル)-5β-ビニルキヌクリジニウム-2β-メタノール
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： C31H39N[N+]O
Molecular formula furigana： C31-H39-N2-O
Molecular weight： 455.665
InChI：
InChI=1S/C31H39N2O/c1-7-24-17-33(18-28-22(5)20(3)19(2)21(4)23(28)6)15-13-25(24)16-30(33)31(34)27-12-14-32-29-11-9-8-10-26(27)29/h7-12,14,24-25,30-31,34H,1,13,15-18H2,2-6H3/q+1/t24-,25-,30+,31-,33-/m0/s1
InChI key：
NOBIPVGBNYBWOR-CXPCVTQHSA-N
SMILES：
Cc1c(C)c(C)c(C[N@@+]23CC[C@@H](C[C@@H]2[C@@H](O)c2ccnc4ccccc24)[C@H](C3)C=C)c(C)c1C
Systematic name (3)：
- (αS,1S,4S)-α-(4-キノリニル)-1β-(2,3,4,5,6-ペンタメチルベンジル)-5β-ビニルキヌクリジニウム-2β-メタノール
- (1S,2R,4S,5R)-5-エテニル-2-[(S)-ヒドロキシ(キノリン-4-イル)メチル]-1-[(2,3,4,5,6-ペンタメチルフェニル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム
- (1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
- (αS,1S,4S)-α-(4-Quinolinyl)-1β-(2,3,4,5,6-pentamethylbenzyl)-5β-vinylquinuclidinium-2β-methanol
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