5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈结构式

5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈
中文名称:5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈
英文名称:5-[(2R)-2-[Bis[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydro-1-(3-hydroxypropyl)-1H-indole-7-carbonitrile
CAS No.:1453221-47-0
分子式:C35H39F6N3O5 分子量:695.69
5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈 数据
Mol:
5.3035   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -3.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -2.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -3.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -2.4129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -3.7263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  3  0  0  0  0
 14  2  1  0  0  0  0
 16 17  1  0  0  0  0
 16 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35  7  1  0  0  0  0
 36 37  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 39  1  0  0  0  0
 44 49  2  0  0  0  0
 45 44  1  0  0  0  0
 45 46  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 38  1  0  0  0  0
 49 48  1  0  0  0  0
M  END                                
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5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈 Smile 编码:
C1=C(C=C2C(N(CCCO)CC2)=C1C#N)C[C@H](N(CCOC1C=CC=CC=1OCC(F)(F)F)CCOC1C=CC=CC=1OCC(F)(F)F)C
5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈 InChi 编码:
1S/C35H39F6N3O5/c1-25(19-26-20-27-11-13-44(12-6-16-45)33(27)28(21-26)22-42)43(14-17-46-29-7-2-4-9-31(29)48-23-34(36,37)38)15-18-47-30-8-3-5-10-32(30)49-24-35(39,40)41/h2-5,7-10,20-21,25,45H,6,11-19,23-24H2,1H3/t25-/m1/s1
5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈 InChiKey 编码:
RBROINQEFWXNGV-RUZDIDTESA-N
与5-[(2R)-2-[双[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-2,3-二氢-1-(3-羟丙基)-1H -吲哚-7-腈相关的问答