509-17-1 (洋翠雀鹼,ajacine)

洋翠雀鹼(509-17-1)名称与标识符

名称

中文别名:
洋翠雀鹼;
英文别名:
ajacine;AJACINE [MI];Q27279213;N-(Acetylanthraniloyl)lycoctonine;Pontaconitine A;[(1S,2R,3R,4S,5R,6S,8R,9S,10S,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-acetamidobenzoate;UNII-GP3SE3H2BB;509-17-1;NS00094359;N-ACETYLANTHRANILIC ACID ESTER;Aconitane-7,8-diol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16eta)-;ACONITANE-7,8-DIOL, 4-(((2-(ACETYLAMINO)BENZOYL)OXY)METHYL)-20-ETHYL-1,6,14,16-TETRAMETHOXY-, (1.ALPHA.,6.BETA.,14.ALPHA.,16.BETA.)-;GP3SE3H2BB;N-(2-((((1R,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)ethanimidate;N-[2-({[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidate;ACONITANE-7,8-DIOL, 4-(((2-(ACETYLAMINO)BENZOYL)OXY)METHYL)-20-ETHYL-1,6,14,16-TETRAMETHOXY-, (1ALPHA,6BETA,14ALPHA,16BETA)-;((1S,2R,3R,4S,5R,6S,8R,9S,10S,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-acetamidobenzoate;

标识符

InChIKey:
NUXFDCYXMLVOFU-AYBRVATOSA-N
Inchi:
1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1
SMILES:
O[C@@]12[C@H]([C@@H]3[C@@]4(COC(C5C=CC=CC=5NC(C)=O)=O)CC[C@@H]([C@]3([C@@H]3C[C@@H]5[C@H](C[C@]1([C@H]3[C@H]5OC)O)OC)[C@@H]2N(CC)C4)OC)OC

洋翠雀鹼(509-17-1)物化性质

实验特性

  • 熔点 : 154°
  • 颜色与性状 : Powder
  • 比旋光度 : D22 +49.5° (c = 2 in abs alcohol); D16 +53° (c = 0.66 in chloroform)

计算特性

  • 精确分子量 : 628.33598111g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 10
  • 同位素质量 : 628.33598111g/mol
  • 重原子数量 : 45
  • 复杂度 : 1190
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 不确定原子立构中心数量 : 0
  • 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) : 1.4
  • 拓扑分子极性表面积 : 136Ų

洋翠雀鹼(509-17-1)安全信息

洋翠雀鹼(509-17-1)相关文献

洋翠雀鹼(509-17-1)参考资料

Reaxys RN:
PubChem CID: