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15500-66-0 分子结构
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1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium

ChemBase编号:1169
分子式:C35H60N2O4++
平均质量:572.8619
单一同位素质量:572.45530841
SMILES和InChIs

SMILES:
[C@H]12[C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@@H]([C@H](C4)[N+]3(CCCCC3)C)OC(=O)C)C)CC[C@@]1([C@H]([C@H](C2)[N+]1(CCCCC1)C)OC(=O)C)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
InChI:
InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey:
GVEAYVLWDAFXET-XGHATYIMSA-N

引用这个纪录

CBID:1169 http://www.chembase.cn/molecule-1169.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium
IUPAC传统名
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium
商标名
Mioblock
Pavulon
别名
Bromure de pancuronium [inn-french]
Bromuro de pancuronio [inn-spanish]
Pancuronium bromide
Pancuronium dibromide
Pancuronium
CAS号
15500-66-0
PubChem SID
160964632
46506118
PubChem CID
441289

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB01337 external link
PubChem 441289 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) -3.2702475  LogD (pH = 7.4) -3.2702475 
Log P -3.2702475  摩尔折射率 185.222 cm3
极化性 65.27438 Å3 极化表面积 52.6 Å2
可自由旋转的化学键 里宾斯基五规则 false 
Log P 1.04  LOG S -8.32 
溶解度 3.08e-06 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
500 mg/mL [MERCK INDEX (1996)] expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01337 external link
Item Information
Drug Groups approved
Description A bis-quaternary steroid that is a competitive nicotinic antagonist. As a neuromuscular blocking agent it is more potent than curare but has less effect on the circulatory system and on histamine release.
Indication Used as a muscle relaxant during anesthesia and surgical procedures.
Pharmacology Pancuronium is a typical non-depolarising curare-mimetic muscle relaxant. It acts as a competitive acetylcholine antagonist on neuromuscular junctions, displacing acetylcholine (hence competitive) from its post-synaptic nicotinic acetylcholine receptors. It is, unlike suxamethonium, a non-depolarising agent, which means, that it causes no spontaneous depolarisations upon association with the nicotinic receptor in neuromuscular junction, thus producing no muscle fasciculations upon administration. Pancuronium has no hormonal activity. It exerts slight vagolytic activity (i.e. diminishing activity of the vagus nerve) and no ganglioplegic (i.e., blocking ganglions) activity.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Half Life 1.5 to 2.7 hours.
Protein Binding 77 to 91%
Distribution * 241 to 280 mL/kg
Clearance * Plasma cl=1.1–1.9 mL/minute/kg
External Links
Wikipedia

参考文献

参考文献

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专利

专利

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互联网资源

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