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
6.2482 -0.0019 -0.8506 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7687 -3.2177 -0.5563 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -1.4415 -1.8103 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 -1.2706 0.3021 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 -2.2605 0.1237 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8185 -1.2703 1.3788 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4295 -2.2937 -0.4431 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 0.6594 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 1.4400 1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 2.3177 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 3.9444 -2.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8316 -1.1338 0.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 2.8011 0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3300 1.6342 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 3.8371 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 -0.4505 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 1.6707 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 3.4411 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 -1.7241 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 1.2610 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -0.2974 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 -2.8443 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 1.1348 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.0020 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -1.9071 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -1.4177 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -2.6911 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 0.7494 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 0.6169 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 0.4906 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 -1.2610 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -1.5173 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3334 2.0352 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 1.1500 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 3.4086 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 4.3142 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 4.6357 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 2.5452 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9771 0.6910 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -3.8456 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 1.3377 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 1.0539 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 -3.5739 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 0.6647 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 0.4114 -2.3675 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-[(2S)-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)/t18-/m0/s1
4.3 InChlKey
WTERNLDOAPYGJD-SFHVURJKSA-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
C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F
4.6 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
