3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
3.1984 2.2111 -0.9000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 3.4523 0.2996 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 -1.1984 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 1.0079 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 -3.9141 -0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 -0.9147 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 0.4528 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -0.0132 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 1.2267 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -1.9348 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 0.0518 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 2.2048 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 1.0007 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -1.9117 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 -2.9466 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 1.1771 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 -1.0159 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 2.9566 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 1.7524 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 1.2348 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3537 -0.9582 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 2.7304 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -2.9151 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -3.9039 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 0.1671 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -2.1190 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 2.3929 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 0.2493 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1109 -1.1435 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 -2.9990 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -1.9019 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1112 3.7178 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 1.5779 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 2.1110 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -1.7879 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 0.2124 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -2.9428 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 -4.7135 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 23 2 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 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 23 1 0 0 0 0
14 29 1 0 0 0 0
15 24 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(2-fluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
4.2 InChl
InChI=1S/C20H13F2N3/c21-15-7-5-13(6-8-15)18-19(14-9-11-23-12-10-14)25-20(24-18)16-3-1-2-4-17(16)22/h1-12H,(H,24,25)
4.3 InChlKey
QIFJOFNVIVQRNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)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
