1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide

• ChemBase编号: 72668
• 分子式: C34H57BrN2O4
• 平均质量: 637.73138
• 单一同位素质量: 636.35017031
• SMILES: C1CCN(CC1)[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.[Br-]
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C.[Br-]
• InChI: InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
• InChIKey: VEPSYABRBFXYIB-PWXDFCLTSA-M

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-4-(piperidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide; 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide
• IUPAC传统名: vecuronium bromide
• 别名: 1-[(2β,3α,5α,16β,17β)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-piperidinium bromide; Vecuronium bromide; 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide; Norcuron; Org NC 45; Vecuronium Bromide

登记号

• CAS号: 50700-72-6
• EC号: 256-723-9
• MDL号: MFCD00867762
• Beilstein号: 4837308
• PubChem SID: 162037589
• PubChem CID: 39764

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5210478
• LogD (pH = 7.4): -1.3351427
• Log P: 0.8920891
• 摩尔折射率: 169.3084 cm^3
• 极化性: 63.49572 Å^3
• 极化表面积: 55.84 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

• 疏水性(logP): 4.334

安全信息

• 保存条件: -20°C
• RTECS编号: TN4875000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥97.0% (TLC); 95%
• 成盐信息: Bromide
• Empirical Formula (Hill Notation): C34H57BrN2O4

详细说明

Selleck Chemicals - S1405

Research Area: Neurological Disease
Biological Activity:
Vecuronium (Norcuron) is a muscle relaxant in the category of non-depolarizing blocking agents. Vecuronium bromide is indicated as an adjunct to general anesthesia, to facilitate endotracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation. Although vecuronium bromide is often thought of as a muscle relaxant, it may be more accurate to classify it as a paralyzing agent. [1]

参考文献

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