2-hydroxypropane-1,2,3-tricarboxylic acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

• ChemBase编号: 133111
• 分子式: C43H58N2O17
• 平均质量: 874.92382
• 单一同位素质量: 874.37354841
• SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2[C@@H]([C@@](C13)([C@]1(C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)O)O)OC)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@](O)([C@H]([C@@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C
• InChI: InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36-,37+;/m0./s1
• InChIKey: INBLZNJHDLEWPS-DDIMIZGISA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropane-1,2,3-tricarboxylic acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• IUPAC传统名: citro [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• 别名: MLA; [1α,4(S),6β,14α,16β]-20-Ethyl-1,6,14,16-tetramethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]aconitane-7,8-diol citrate salt; Methyllycaconitine citrate salt hydrate

登记号

• CAS号: 21019-30-7(freebase)
• MDL号: MFCD00153837
• PubChem SID: 162227388; 24896681
• PubChem CID: 16219626

理论计算性质

• Acid pKa: 12.219123
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -2.8995128
• LogD (pH = 7.4): -1.7330413
• Log P: 0.5181931
• 摩尔折射率: 175.6092 cm^3
• 极化性: 69.96433 Å^3
• 极化表面积: 144.3 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble42 mg/mL
• 外观: white

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96% (HPLC)
• 生物来源: from Delphinium brownii seeds

详细说明

Sigma Aldrich - M168

Biochem/physiol Actions
Potent and specific nicotinic receptor antagonist that binds to neuronal α-bungarotoxin sites.