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
3.1093 0.6838 -0.6264 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -2.0402 0.0937 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -2.1030 2.0061 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6821 -1.1949 1.4002 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -2.6537 0.1145 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 3.4267 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 1.7420 -1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 0.3186 -1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 2.9678 -0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 1.2506 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5097 -0.4777 -1.8646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 2.3476 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5627 1.0865 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 2.6950 2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 2.2339 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 -0.7829 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 0.8832 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 -1.9843 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4540 -0.7373 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -0.1342 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -3.1402 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 -1.8931 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2227 1.5394 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7005 -0.4954 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 -3.0944 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 0.1608 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 1.1780 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 -1.5908 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 -0.1918 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 0.2179 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 1.2311 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 2.9698 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 3.5612 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 1.8669 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 0.7147 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 4.2485 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 0.1845 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 -0.6385 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7223 -4.0753 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 -1.8578 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 2.3349 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -3.9943 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 1.6986 -2.3459 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 18 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 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 42 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-(2-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
4.2 InChl
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)15-5-3-2-4-14(15)19)16(25)24-12-7-6-11(9-23)13(8-12)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
4.3 InChlKey
YIUWHKCCUUFPGY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CS(=O)(=O)C1=CC=CC=C1F)(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
