3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-1.7649 -1.4284 1.4698 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 -4.2918 -1.8230 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 -3.7296 0.1187 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7190 -2.1907 -1.3203 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6210 2.4246 1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8238 -0.2269 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 -0.2644 1.8806 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.9539 0.6156 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 0.8121 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -0.3967 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 0.7421 2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 -1.5551 2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 0.9746 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 0.8269 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 1.3031 3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 -2.4674 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2999 1.9357 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 -0.1458 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5518 -0.3731 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 2.2438 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 2.0406 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 -2.4806 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 -3.3150 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 0.0032 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -0.3593 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 2.3926 -2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8531 2.0544 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 -3.3420 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 1.2724 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5527 0.8545 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 -4.1763 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 -4.1898 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4313 2.4549 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 -3.3901 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 2.3029 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 2.6385 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 2.3347 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 2.6701 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 2.5182 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1100 2.1753 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5821 0.7324 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 1.7200 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -0.4837 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -1.3061 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 0.3270 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 1.5964 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 -2.0490 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 -1.4494 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 0.5450 3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 2.0655 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 2.7732 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 1.1853 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 -1.1534 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 -1.3416 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 3.1293 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 2.9859 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 -3.3583 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -0.8700 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4464 -1.2934 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 3.3811 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3604 2.9994 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -4.8431 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 1.3884 -3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6039 0.8652 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 -4.8707 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2361 2.1581 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 2.7974 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 2.8210 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 2.5450 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4371 2.5933 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6304 2.7519 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4033 -0.2933 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5621 1.4226 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 41 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 41 1 0 0 0 0
8 72 1 0 0 0 0
8 73 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 15 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
19 25 1 0 0 0 0
19 54 1 0 0 0 0
20 26 2 0 0 0 0
20 55 1 0 0 0 0
21 27 2 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
23 31 2 0 0 0 0
23 57 1 0 0 0 0
24 29 2 0 0 0 0
24 58 1 0 0 0 0
25 30 2 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 32 2 0 0 0 0
28 34 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 39 2 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetamide
4.2 InChl
InChI=1S/C33H32ClF3N2O2/c34-32-27(15-8-17-30(32)33(35,36)37)22-39(18-9-19-41-28-16-7-10-24(20-28)21-31(38)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H2,38,40)
4.3 InChlKey
ZVWVNNYZOBNFFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)N)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
