3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-7.0302 -0.1790 0.2970 S 0 0 1 0 0 0 0 0 0 0 0 0
5.6858 -3.5841 -0.0427 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4273 -1.6153 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 1.1768 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -1.0406 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 3.8347 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 0.8712 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 -0.5006 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -0.0025 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -0.0448 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 -1.2965 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 1.8794 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 -1.1229 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 0.9925 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 -1.6581 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 -1.7077 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 -0.1264 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 -1.1636 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 0.9517 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 2.3431 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 2.3927 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 -2.4308 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 -2.4805 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 -2.8422 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 3.3126 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 3.3600 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3448 0.6806 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 2.1087 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 -1.9396 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 1.8405 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 -1.3455 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 -1.4341 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -2.0113 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 1.7660 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 1.9667 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 2.0559 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -2.7124 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 -2.8007 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 3.7070 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.7919 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8607 0.1507 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 1.7043 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 0.7041 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 25 2 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
15 22 1 0 0 0 0
15 31 1 0 0 0 0
16 23 2 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 25 1 0 0 0 0
20 35 1 0 0 0 0
21 26 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine
4.2 InChl
InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
4.3 InChlKey
CDMGBJANTYXAIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F
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
