3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-2.4203 -1.7256 -0.7215 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -3.9117 0.3243 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 1.4235 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -0.7789 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 3.5920 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 0.9816 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 0.3313 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 0.4408 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -0.3804 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 -0.5147 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 -0.6106 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 0.6641 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -1.2897 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 1.8693 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 1.6000 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 1.7124 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2176 -1.5630 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3873 0.7600 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -1.1495 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -2.3158 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 1.7093 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 2.8897 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 -1.4505 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1905 -0.2914 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 -2.0352 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -3.2014 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -3.0611 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 2.5889 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 3.7167 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2465 2.3838 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 2.4322 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5982 2.6264 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -2.4793 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8652 1.6567 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 -0.3623 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -2.4385 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 0.9296 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 3.0465 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2329 -2.2685 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2721 -0.2045 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 -1.9274 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -4.0001 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 2.5072 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 4.5271 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 27 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 28 2 0 0 0 0
5 29 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
19 25 1 0 0 0 0
19 35 1 0 0 0 0
20 26 2 0 0 0 0
20 36 1 0 0 0 0
21 28 1 0 0 0 0
21 37 1 0 0 0 0
22 29 2 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(1-fluoronaphthalen-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
4.2 InChl
InChI=1S/C24H15F2N3/c25-18-8-5-16(6-9-18)22-23(17-11-13-27-14-12-17)29-24(28-22)20-10-7-15-3-1-2-4-19(15)21(20)26/h1-14H,(H,28,29)
4.3 InChlKey
PUQAFIILJICJRR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2F)C3=NC(=C(N3)C4=CC=NC=C4)C5=CC=C(C=C5)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
