Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-

HCID 1065CAS 130-95-0

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-UHFFFAOYSA-N
分子式: C20H24N2O2
平均分子量: 324.4 g/mol
単同位体質量: 324.18377801

概要

(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol is a cinchona alkaloid.

名称と識別子

優先名称: Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
IUPAC: (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

名称と別名

(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanolCinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-(5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methanolRefChem:577168Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-6'-Methoxycinchonan-9-ol936694-43-8Quinine anhydrous(6-methoxy-4-quinolyl)(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanolQuinidine anhydrous(1R)((2S,4S,5R)-5-vinylquinuclidin-2-yl)(6-methoxy(4-quinolyl))methan-1-ol

名称をさらに表示

[5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol9-epi-Quinine(+)-ChinidinSCHEMBL25528(R)-(6-methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanolCHEMBL150882-Quinuclidinemethanol, .alpha.-(6-methoxy-4-quinolyl)-5-vinyl-orb1226574

データベース識別子

CAS: 130-95-0、936694-43-8
PubChem CID: 1065
DTXSID: DTXSID40903283
ChEMBL: CHEMBL15088
ChEBI: CHEBI:94416
Nikkaji: J1.056.302J

物性

構造計算による物性

XLogP: 2.9
極性表面積: 45.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 457

実験および物理化学的性質

DrugsPharmaceuticals

Human DrugsBreast Feeding; Lactation; Anti-infective Agents; Antiparasitic Agents; Antimalarials; Antiprotozoal Agents; Foodborne Diseases; Glucosephosphate Dehydrogenase Deficiency

安全と法規制

GHS分類

GHS Classification · 3 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Chemical: Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-

Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Quinine and its salts: Human health tier II assessment

Hazard Classes and CategoriesAcute toxicity - category 4

毒性情報

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

化学と産業

用途と製造

General Manufacturing InformationCinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-: ACTIVE