3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
2.9018 0.9317 -0.6541 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4013 -3.7222 0.1278 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 -2.2514 2.0527 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -1.4582 1.4377 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 -2.8540 0.1439 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 3.6428 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 2.0193 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 0.5027 -1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 3.0255 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 1.2873 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6067 -0.8544 -1.8183 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 2.5236 1.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3391 1.3195 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 2.8679 2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 2.3173 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -0.4682 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 0.8334 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 -1.7400 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 -0.2673 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -0.2156 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -2.8451 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -1.3721 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 1.4483 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.6627 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 -2.6610 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 -0.0543 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 1.0012 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -1.7977 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5947 -0.4963 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 1.5296 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 0.4193 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 3.1950 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 2.0229 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 3.7007 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 0.7817 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 3.4790 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -1.9028 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 0.7279 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -0.6803 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 -3.8487 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 -1.2294 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 2.2678 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 1.4853 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 25 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
9 15 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
11 29 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 43 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-hydroxy-2-methylpropanamide
4.2 InChl
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
4.3 InChlKey
LKJPYSCBVHEWIU-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)O
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
