5-(3,3-二甲基-1-丁炔-1-基)-3-[(顺式-4-羟基环己基)[(反式-4-甲基环己基)羰基]氨基]-2-噻吩甲酸结构式

中文名称:5-(3,3-二甲基-1-丁炔-1-基)-3-[(顺式-4-羟基环己基)[(反式-4-甲基环己基)羰基]氨基]-2-噻吩甲酸
英文名称:VX-222
CAS No.:1026785-59-0
分子式:C25H35NO4S 分子量:445.6147
5-(3,3-二甲基-1-丁炔-1-基)-3-[(顺式-4-羟基环己基)[(反式-4-甲基环己基)羰基]氨基]-2-噻吩甲酸 数据
Mol:
 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    8.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288    6.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481    6.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2078    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14  7  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
M  END                                
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5-(3,3-二甲基-1-丁炔-1-基)-3-[(顺式-4-羟基环己基)[(反式-4-甲基环己基)羰基]氨基]-2-噻吩甲酸 Smile 编码:
CC(C#CC1SC(C(=O)O)=C(N(C(C2CCC(C)CC2)=O)C2CCC(O)CC2)C=1)(C)C
5-(3,3-二甲基-1-丁炔-1-基)-3-[(顺式-4-羟基环己基)[(反式-4-甲基环己基)羰基]氨基]-2-噻吩甲酸 InChi 编码:
InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
5-(3,3-二甲基-1-丁炔-1-基)-3-[(顺式-4-羟基环己基)[(反式-4-甲基环己基)羰基]氨基]-2-噻吩甲酸 InChiKey 编码:
WPMJNLCLKAKMLA-UHFFFAOYSA-N