苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯结构式

苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯
中文名称:苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯
英文名称:Benzoic acid (R)-3-[5-[2-[(tert-butoxycarbonyl)[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-7-cyanoindolin-1-yl]propyl ester
CAS No.:2227645-15-8
分子式:C37H42F3N3O6 分子量:681.74
苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯 数据
Mol:
4.5443   -5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -6.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -3.6657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -2.3630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -2.3630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -3.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14 15  3  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 23  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 24 20  2  0  0  0  0
 25 26  1  0  0  0  0
 25 12  1  0  0  0  0
 27 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 33 30  1  0  0  0  0
 33  6  1  0  0  0  0
 34 33  2  0  0  0  0
 35 36  1  0  0  0  0
 35  6  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 41 38  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 48  1  0  0  0  0
 49 37  1  0  0  0  0
M  END                                
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苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯 Smile 编码:
C1C(C[C@H](N(CCOC2C=CC=CC=2OCC(F)(F)F)C(=O)OC(C)(C)C)C)=CC2=C(N(CCCOC(C3C=CC=CC=3)=O)CC2)C=1C#N
苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯 InChi 编码:
1S/C37H42F3N3O6/c1-26(43(35(45)49-36(2,3)4)18-20-46-31-13-8-9-14-32(31)48-25-37(38,39)40)21-27-22-29-15-17-42(33(29)30(23-27)24-41)16-10-19-47-34(44)28-11-6-5-7-12-28/h5-9,11-14,22-23,26H,10,15-21,25H2,1-4H3/t26-/m1/s1
苯甲酸 (R)-3-[5-[2-[(叔丁氧基羰基)[2-[2-(2,2,2-三氟乙氧基)苯氧基]乙基]氨基]丙基]-7-氰基吲哚啉-1- 基]丙酯 InChiKey 编码:
OYOUQRQHYUOIQM-AREMUKBSSA-N