3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-3.4328 -3.9025 0.8826 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9441 -1.6842 0.8397 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 0.1124 -2.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 1.6208 -2.5531 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 0.4056 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 -0.8197 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -0.1874 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 1.7270 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 0.6357 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -0.7430 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.4053 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -1.8005 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -0.4106 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 2.3961 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 2.2933 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4691 -1.8124 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 -0.9238 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 -2.8699 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4254 -0.9290 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 3.6317 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 3.5289 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.8760 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -1.1855 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 4.1982 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 0.0661 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -0.2063 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -1.8895 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 -0.3027 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 2.0493 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 1.7886 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 -1.8185 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 -1.1225 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -3.7092 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -1.1475 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 4.1600 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 3.9696 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 1.8808 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 2.1140 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 5.1616 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 9 2 0 0 0 0
4 9 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 23 2 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 24 1 0 0 0 0
21 36 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-bis(4-fluorophenyl)-2-phenylacetamide
4.2 InChl
InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)
4.3 InChlKey
SCTZUZTYRMOMKT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)C(=O)N
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
