甲地高辛

Methyldigoxin

HCID 443946CAS 30685-43-9
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基本信息

标准SMILES
CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey
IYJMSDVSVHDVGT-PEQKVOOWSA-N
分子式
C42H66O14
平均分子量
795 g/mol
单同位素质量
794.44525679

概述

Metildigoxin is a cardenolide glycoside.

名称与标识

首选名称
Methyldigoxin
IUPAC
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
中文名
甲地高辛
英文名
Metildigoxin
分子式
C42H66O14
分子量
794.97

名称与别名

metildigoxinMethyldigoxin30685-43-9MetildigoxinaMetildigoxineMetildigoxinumDigoxin, 4'''-O-methyl-DTXSID0023294Methyldigoxin, betaI7GG1YUC5VDTXCID0032943-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
展开更多名称
甲地高辛甲基地辛高b-MethyldigoxinMetildigoxin RSβ-Methyl Digoxin-β-Methyl Digoxinbeta-Methyldigoxin4'''-Methyldigoxin4'''-b-Methyldigoxin
metildigossina3-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-((2R,4S,5S,6R)-4-hydroxy-5-((2S,4S,5S,6R)-4-hydroxy-5-((2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-oneRefChem:8187634'''-BETA-METHYLDIGOXINC01AA08250-292-0MEDIGOXINLanitop

数据库标识

CAS
30685-43-9
PubChem CID
443946
DTXSID
DTXSID0023294
ChEMBL
CHEMBL1697843
ChEBI
CHEBI:135885
UNII
I7GG1YUC5V
EC Number
250-292-0
Nikkaji
J4.091F

性质

结构计算性质

XLogP
1.8
极性表面积
192 Ų
氢键供体
5
氢键受体
14
可旋转键
8
重原子
56

实验与物化性质

LogP1.73

物理化学性质

熔点
200 · 200-202°C (dec.)
沸点
668.38 °C · 668.38°C (rough estimate)
密度
1.102 · 1.1020 (rough estimate)
折射率
1.613 · 1.6130 (estimate)
储存条件
Hygroscopic, Refrigerator, Under Inert Atmosphere
溶解度
DMSO (Sparingly), Methanol (Slightly)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesAcute Tox. 2 (50%)

安全数据

毒性
LD50 in rats, mice (mg/kg): 4.8, 4.9 i.v.; 6.2, 4.8 i.p.; 8.3, 7.8 orally (Czerwek)

化学与工业

药理信息

ATC Code · 3 条

C01AA08

C - Cardiovascular system

QC - Cardiovascular system

MeSH Pharmacological Classification · 3 条

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

上下游产品信息

相关反应

2 条
新建反应记录

关联笔记

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