3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
8.1209 -0.6595 1.5676 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9286 -2.3755 0.2466 F 0 0 0 0 0 0 0 0 0 0 0 0
8.5008 -0.4464 -0.5630 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 1.8949 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 1.0223 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 0.3038 0.9434 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 0.2686 -0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0089 -3.7349 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 1.6431 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9862 2.3244 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 2.5476 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 3.8148 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 3.9626 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 1.5376 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4388 1.4509 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 0.0559 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 1.5320 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 -0.6727 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 -0.5245 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 -0.0532 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 -0.9999 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -0.8814 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 -1.3830 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 0.9552 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 -1.8322 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -1.7137 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 -2.1891 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2992 -1.7044 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 0.6338 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 -0.6960 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6632 -1.0389 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1138 -3.0421 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 2.0425 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 2.1254 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 2.3377 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 2.4937 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 4.4077 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 4.1723 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 4.4519 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 4.5806 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 0.1585 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 2.4187 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 0.7180 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 -0.7300 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 0.5685 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 1.7952 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 2.3311 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 -1.2805 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 -1.3530 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -0.7277 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -0.5435 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -2.1902 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 1.9988 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3998 -2.1944 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 -1.9866 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 -2.7454 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5264 1.4259 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 14 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 32 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
24 29 2 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[1-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]amino]benzonitrile
4.2 InChl
InChI=1S/C24H25F3N4O/c25-24(26,27)19-5-9-21(10-6-19)30-13-15-31(16-14-30)22(32)23(11-1-2-12-23)29-20-7-3-18(17-28)4-8-20/h3-10,29H,1-2,11-16H2
4.3 InChlKey
QBMIXUICHJFOFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)(C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F)NC4=CC=C(C=C4)C#N
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
