21019-30-7 (甲基牛扁碱,METHYLLYCACONITINE CITRATE MLA:SYNTHETIC)

CAS号:
21019-30-7
中文名称:
甲基牛扁碱
英文名称:
METHYLLYCACONITINE CITRATE MLA:SYNTHETIC
分子式:
C37H50N2O10
分子量:
682.800311565399

甲基牛扁碱(21019-30-7)名称与标识符

名称

中文别名:
甲基牛扁碱;
英文别名:
METHYLLYCACONITINE CITRATE MLA:SYNTHETIC;methyllycaconitine hydrochloride;[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-diolcitrate;Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-, (1alpha,4(S),6beta,14alpha,16beta)-;Aconitane-7,8-diol, 20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,14,16-tetramethoxy-, (1-alpha,4(S),6-beta,14-alpha,16-beta)-;BRN 0076234;Delartine;Delsemidine;Lycaconitine, methyl-;Methyllycaconitine;Methyllycaconitine citrate;21019-30-7;CHEBI:182007;Methyllycaconitine Perchlorate, Delphinium sp.;NSC624746;CHEBI:91631;Q3333710;Q27163459;(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-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate;MELLICTINE;BRD-A32164164-048-01-4;NS00094684;SCHEMBL454349;LSM-1457;(ethyl-dihydroxy-tetramethoxy-[?]yl)methyl 2-(3-methyl-2,5-dioxo-pyrrolidin-1-yl)benzoate;Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-, (1alpha,6beta,14alpha,16beta)-;(20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methyl 2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate;CHEBI:426778;C08699;[(1S,2R,3R,4S,5R,6S,8R,9S,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-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate;1356-60-1;XLTANAWLDBYGFU-UHFFFAOYSA-N;

标识符

InChIKey:
XLTANAWLDBYGFU-UHFFFAOYSA-N
Inchi:
1S/C37H50N2O10/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/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
SMILES:
OC12C(C3C4(COC(C5=CC=CC=C5N5C(CC(C)C5=O)=O)=O)CCC(C3(C3CC5C(CC1(C3C5OC)O)OC)C2N(CC)C4)OC)OC

甲基牛扁碱(21019-30-7)物化性质

实验特性

  • 折射率 : 1.5300 (estimate)
  • 沸点 : 694.34°C (rough estimate)
  • 溶解度 : H2O: 42 mg/mL
  • 密度 : 1.1852 (rough estimate)

计算特性

  • 精确分子量 : 682.34654580g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 10
  • 同位素质量 : 682.34654580g/mol
  • 重原子数量 : 49
  • 复杂度 : 1380
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1
  • 拓扑分子极性表面积 : 144Ų

甲基牛扁碱(21019-30-7)安全信息