3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-6.1324 -1.3857 0.2761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 -1.7607 -0.2999 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 0.2700 -2.4108 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 -0.8119 1.9826 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 -2.6340 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -2.0331 -1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 4.6787 -0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 -0.0855 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.8796 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 0.2966 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 2.7490 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 2.3491 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 1.7584 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -0.1823 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 2.9047 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -1.6566 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 0.0047 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 -0.4580 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 -1.3362 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 -1.8957 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 3.8955 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 -0.5471 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -0.0843 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -0.3602 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 -1.2524 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -1.8121 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 -1.4905 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 0.7945 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 0.6613 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -0.3602 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 0.1977 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 3.7303 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 2.5270 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 2.9836 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 1.9792 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 1.9068 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 3.2280 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1803 1.9546 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 -0.6259 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -1.1497 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 -2.1508 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 0.0613 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0214 -0.4295 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -1.0007 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 -2.0003 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
4 22 1 0 0 0 0
7 21 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetonitrile
4.2 InChl
InChI=1S/C20H18ClF2NO2S/c21-15-1-4-17(5-2-15)27(25,26)20(10-7-14(8-11-20)9-12-24)18-13-16(22)3-6-19(18)23/h1-6,13-14H,7-11H2
4.3 InChlKey
FBJSSDVJDCQIIG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CC#N)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
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
