3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
6.2484 -0.0010 -0.8513 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -3.2129 -0.5617 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 -1.4390 -1.8090 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 -1.2637 0.3132 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 -2.2600 0.1243 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8208 -1.2681 1.3783 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 -2.2916 -0.4434 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 0.6586 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 1.4387 1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 2.3160 -0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 3.9433 -2.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8326 -1.1338 0.8135 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 2.8001 0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3302 1.6335 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 3.8362 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 -0.4510 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 1.6689 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 3.4401 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -1.7247 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 1.2584 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5245 -0.2977 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -2.8447 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 1.1337 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 0.9990 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1478 -1.9078 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -1.4177 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 -2.6913 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.7496 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 0.6152 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 0.4904 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7034 -1.2611 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4599 -1.5158 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 1.1494 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3334 2.0350 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 4.6344 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 4.3138 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 3.4077 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 2.5431 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 0.6909 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -3.8454 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 1.3372 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 1.0501 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 -3.5741 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 0.6661 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 0.4095 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 32 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 32 1 0 0 0 0
6 32 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 18 3 0 0 0 0
12 31 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 28 1 0 0 0 0
23 41 1 0 0 0 0
24 29 2 0 0 0 0
24 42 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
4.2 InChl
InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)
4.3 InChlKey
WTERNLDOAPYGJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F
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
