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

• ChemBase编号: 73047
• 分子式: C35H60Br2N2O4
• 平均质量: 732.6699
• 单一同位素质量: 730.29198241
• 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-]
• 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.[Br-].[Br-]
• 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

名称和登记号

名称

• 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[8.7.0.0?,?.0??,??]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[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-4-yl]-1-methylpiperidin-1-ium dibromide
• IUPAC传统名: pancuronium dibromide
• 别名: Pavulon; Pancuronium bromide; 1,1'-[2 β,3α,5α,16 β,17 β)-3,17-bis(acetyloxy)-androstane-2,16-diyl]bis[1-methylpiperidinium] dibromide; 1,1′-[(2β,3α,5α,16β,17β)-3,17-bis(Acetyloxy)androstane-2,16-diyl]bis(1-methylpiperidinium) dibromide; Pancuronium bromide

登记号

• CAS号: 15500-66-0
• EC号: 239-532-5
• MDL号: MFCD00079223
• Beilstein号: 4226892
• PubChem SID: 162037967; 24278623
• PubChem CID: 27350

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.2702475
• LogD (pH = 7.4): -3.2702475
• Log P: -3.2702475
• 摩尔折射率: 185.222 cm^3
• 极化性: 65.27438 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless to very faintly yellow
• 熔点: 215°C

安全信息

• 保存条件: -20°C; Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS编号: TN4930000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; II
• 澳大利亚Hazchem: 2XE
• 危险公开号: 22; R:25
• 安全公开号: S:36/37/39-46
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥99.0% (TLC)
• 成盐信息: bromide
• 杂质: ≤10% water
• Empirical Formula (Hill Notation): C35H60Br2N2O4

详细说明

MP Biomedicals - 02156053

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

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]

Sigma Aldrich - P1918

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

参考文献

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