3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
5.2169 -3.4193 0.1029 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1964 -0.4894 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 1.1009 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -1.1098 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 3.9320 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 0.8479 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 -0.5208 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 -0.1044 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 -1.2690 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 1.8956 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0560 -0.2033 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -1.5973 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -1.6671 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6791 -1.3116 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 0.8092 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 2.3681 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 2.4409 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -2.3236 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -2.3935 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -1.4076 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 0.7133 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 -0.3952 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -2.7219 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 3.3781 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 3.4478 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 2.0163 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -1.2944 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 -1.4190 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 -2.1106 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 1.6795 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 1.9682 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 2.0991 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -2.5792 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -2.7035 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -2.2759 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8085 1.5035 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 3.7810 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 3.9058 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4556 -1.3190 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 39 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 24 2 0 0 0 0
5 25 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 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 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 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 24 1 0 0 0 0
16 31 1 0 0 0 0
17 25 2 0 0 0 0
17 32 1 0 0 0 0
18 23 2 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 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol
4.2 InChl
InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
4.3 InChlKey
QHKYPYXTTXKZST-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)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