3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-3.3995 -1.4386 -0.4356 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4115 -1.1864 -0.7119 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -1.0834 1.2862 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4817 -0.1488 0.8813 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3165 1.5383 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -2.4683 0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -1.6983 -1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 0.9482 -1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 0.0909 0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 0.9153 0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7291 -0.9880 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 0.6581 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -0.2737 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -0.3845 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 1.8690 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 -0.0489 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 -1.1903 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -0.4263 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -0.8304 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -0.0665 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 0.8590 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8628 0.0948 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 1.9527 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 1.1885 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 2.1175 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 2.1846 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 2.7817 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 1.4222 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 -0.1051 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6664 -1.6207 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -0.2520 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -0.9907 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 0.3632 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 0.7510 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 -0.6108 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2264 1.6440 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 2.6771 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 1.3185 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6333 2.9696 0.8742 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 11 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 36 1 0 0 0 0
8 12 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(benzenesulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
4.2 InChl
InChI=1S/C16H14F3NO4S/c1-15(22,16(17,18)19)14(21)20-11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,20,21)
4.3 InChlKey
LJLXQHHFAKVTNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2)(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
