3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-3.0152 -0.5553 0.6500 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.5456 1.4399 0.1995 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4603 -1.9895 1.3821 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8007 -0.8366 0.1258 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1205 -0.0191 2.0227 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 0.5921 0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0216 -1.6975 1.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 0.4706 -1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -1.0126 -0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7739 2.5953 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -1.7167 -1.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6431 -1.1483 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 -2.6226 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -0.6144 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 0.0424 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 -0.2689 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 -0.8134 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 1.3703 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -0.8272 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -0.0944 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0541 -0.3414 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 1.8423 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 1.0223 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2893 0.9865 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5979 1.1969 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 1.7554 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -0.7249 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 1.9692 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0260 -2.3276 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -0.3232 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 -1.9290 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -2.0667 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0981 -3.0420 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 -3.4568 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 -1.9477 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5846 -1.8526 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 2.0520 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 -1.8346 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 1.5223 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8898 -1.0076 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4005 2.8756 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 2.7609 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 24 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 27 1 0 0 0 0
8 14 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 35 1 0 0 0 0
10 28 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
4.2 InChl
InChI=1S/C18H14F4N2O3S/c1-11(10-28(26,27)15-6-3-13(19)4-7-15)17(25)24-14-5-2-12(9-23)16(8-14)18(20,21)22/h2-8,11H,10H2,1H3,(H,24,25)
4.3 InChlKey
CLQOAZDMLVMGKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C#N)C(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
