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
3.1872 -0.5456 0.6461 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 2.0959 -2.0695 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 1.1569 -1.4428 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6588 2.6415 -0.1681 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 -3.3195 -0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 -1.5604 1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -0.2044 1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 -2.8720 0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -1.1931 -0.6798 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 0.4853 1.8268 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -2.2627 -1.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6526 -0.9872 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 -2.6427 -2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 -2.1535 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1249 0.9318 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -0.8355 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 2.1574 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 0.8368 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 0.1547 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -1.4834 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 3.3233 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 2.0028 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 0.5073 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5940 3.2461 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1152 -0.1354 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 -1.1309 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 1.5790 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3952 0.2075 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -1.1288 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -0.1301 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -2.9013 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 -1.8385 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -3.5295 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.6681 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -3.1375 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 2.2371 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 -0.1214 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 0.6482 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -2.2613 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 4.2912 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2910 1.9428 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1700 4.1539 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -1.6411 2.3558 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 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 35 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 34 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
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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 20 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 23 1 0 0 0 0
19 38 1 0 0 0 0
20 26 2 0 0 0 0
20 39 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 25 2 0 0 0 0
23 27 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
4.2 InChl
InChI=1S/C18H15F3N2O4S/c1-17(25,11-28(26,27)14-5-3-2-4-6-14)16(24)23-13-8-7-12(10-22)15(9-13)18(19,20)21/h2-9,25H,11H2,1H3,(H,23,24)
4.3 InChlKey
GDXNOJUTJPBYEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CS(=O)(=O)C1=CC=CC=C1)(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
