(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-15-ium pentahydrate chloride hydrochloride

• ChemBase编号: 136824
• 分子式: C37H52Cl2N2O11
• 平均质量: 771.72158
• 单一同位素质量: 770.29481585
• SMILES: CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1c2c(cc(c1O)OC)CC[N+]([C@@H]2Cc1ccc(c(c1)O3)O)(C)C)OC.O.O.O.O.O.Cl.[Cl-]
• Canonical SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C.O.O.O.O.O.Cl.[Cl-]
• InChI: InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1
• InChIKey: WMIZITXEJNQAQK-GGDSLZADSA-N

名称和登记号

名称

• IUPAC标准名: (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-15-ium pentahydrate chloride hydrochloride
• IUPAC传统名: (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-15-ium pentahydrate chloride hydrochloride
• 别名: (+)-Tubocurarine chloride pentahydrate; (+)-Tubocurarine hydrochloride; Tubocurarine hydrochloride pentahydrate

登记号

• CAS号: 6989-98-6
• MDL号: MFCD00150157
• Beilstein号: 3896374
• PubChem SID: 24889925; 24900034; 162231092; 24859074
• PubChem CID: 23422

理论计算性质

• Acid pKa: 8.585149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65644765
• LogD (pH = 7.4): 2.2013767
• Log P: 3.144135
• 摩尔折射率: 187.0636 cm^3
• 极化性: 67.55122 Å^3
• 极化表面积: 80.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 275-280 °C (dec.)(lit.)
• 比旋光度: [α]19/D +190°, c = 0.5 in H2O; [α]20/D +195±5°, c = 0.5% in H2O

安全信息

• RTECS编号: YO5100000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 1544
• 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): 2; 3
• 危险公开号: 25
• 安全公开号: 22-36/37/39-45
• 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: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2; UN 1544 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97%; ≥97.0% (TLC); 97%
• 杂质: ~12% water
• Empirical Formula (Hill Notation): C37H41ClN2O6 · HCl · 5H2O; C37H42Cl2N2O6 · 5H2O

详细说明

Sigma Aldrich - T2379

Biochem/physiol Actions
Muscle relaxant; nicotinic acetylcholine receptor antagonist; can induce neuromuscular paralysis.

Sigma Aldrich - 93750

Biochem/physiol Actions
Classical competitive antagonist of the nicotinic acetylcholine receptor1. Structure-activity relationships and conformational studies for tubocurarine binding at the nicotinic AChR.2
包装
1 g in poly tube
250 mg in poly bottle

Sigma Aldrich - 317330

包装
100 mg in glass bottle