3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-6.3397 0.9419 0.1530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 1.8392 0.2779 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 1.0462 -2.3535 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 0.2333 2.2929 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 2.7265 -0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 2.1677 1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 -5.3546 0.9572 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 0.2103 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 -0.2482 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 -0.7892 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -1.6865 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 -2.2366 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 0.4355 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 -2.6341 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 1.5850 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7334 0.8464 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 0.2286 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7453 -3.7426 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 1.2232 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 1.7478 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 0.4326 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 1.0503 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 0.8434 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 1.0244 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 1.5490 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -4.6266 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 1.1871 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 0.4277 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 -0.2809 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -0.7969 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 -0.5228 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.7540 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 -1.9643 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -2.8691 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 -2.3484 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 -0.0751 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 -3.9964 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 1.0943 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 2.0316 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 1.3697 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 1.0018 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.7434 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 1.6797 -1.9151 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 15 1 0 0 0 0
3 16 1 0 0 0 0
4 21 1 0 0 0 0
7 26 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 26 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 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)cyclohexylidene]acetonitrile
4.2 InChl
InChI=1S/C20H16ClF2NO2S/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/h1-6,9,13H,7-8,10-11H2
4.3 InChlKey
UECMLLLBOKRDRS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1=CC#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
