CAS 15500-66-0|Pancuronium bromide|pancuronium dibromide|Pavulon|1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0...

基本信息

化学结构

分子式

C₃₅H₆₀Br₂N₂O₄

分子量

732.6699

精确质量

730.29198241

电荷

InChI

InChI=1S/C35H60N2O4.2BrH/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;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

InChIKey

NPIJXCQZLFKBMV-YTGGZNJNSA-L

Canonic 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.[Br-].[Br-]

Isomeric Smiles

[C@H]1([C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@H](C2)[N+]1(CCCCC1)C)OC(=O)C)C)C)OC(=O)C)[N+]1(CCCCC1)C.[Br-].[Br-]

计算属性

JChem

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

极化性

65.27438

极化表面积

52.6

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

别名

Pancuronium bromidePavulon1,1′-[(2β,3α,5α,16β,17β)-3,17-bis(Acetyloxy)androstane-2,16-diyl]bis(1-methylpiperidinium) dibromidePancuronium bromide1,1'-[2 β,3α,5α,16 β,17 β)-3,17-bis(acetyloxy)-androstane-2,16-diyl]bis[1-methylpiperidinium] dibromide

IUPAC传统名

pancuronium dibromide

IUPAC标准名

1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]-1-methylpiperidin-1-ium dibromide 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]-1-methylpiperidin-1-ium dibromide 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecan-4-yl]-1-methylpiperidin-1-ium dibromide

名称和标识

数据登录号

PubChem SID

CAS号

Beilstein号

PubChem CID

EC号

MDL号

数据登录号

化合物性质

产品相关信息

成盐信息

bromide

质检报告

下载链接

Empirical Formula (Hill Notation)

C35H60Br2N2O4

纯度

≥99.0% (TLC)

杂质

≤10% water

理化性质

熔点

215°C

溶解度

H2O: soluble0.1 g/mL, clear, colorless to very faintly yellow

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Selleck Chemicals

S2497

Research Area: Neurological Disease
Biological Activity:
Pancuronium (Pavulon) is a competitive acetylcholine antagonist with an IC50 of 5.5 ± 0.5 nM.It is a typical non-depolarizing 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-depolarizing agent, which means that it causes no spontaneous depolarizations upon association with the nicotinic receptor in neuromuscular junction, thus producing no muscle fasciculations upon administration. [1][2]

MP Biomedicals

02156053

(1,1′-[2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-androstane-2,16-
diyl]bis[1-methylpiperidinium] dibromide)

Sigma Aldrich

P1918

Biochem/physiol Actions
Aminosteroidal neuromuscular blocking agent; skeletal muscle relaxant

描述信息

参考文献

PubChem文献

数据源提供

• http://en.wikipedia.org/wiki/Pancuronium_bromide

参考文献