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
2.9462 2.4416 -0.9320 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 -1.9043 0.9637 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 3.3008 0.4001 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -1.0726 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 1.1203 0.1235 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 -3.9663 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 -0.8476 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4406 0.5128 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 0.1380 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 1.2321 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -1.9083 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 0.2650 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 2.2183 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 0.9451 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 1.4302 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 -0.7774 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 -1.9027 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -2.9418 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 2.9170 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 1.6438 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 1.5531 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.6545 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 2.6298 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 0.5108 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -2.9452 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2529 -3.9380 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -1.9719 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 2.4536 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 0.1864 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 -1.1183 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6046 -2.9817 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 3.6845 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 1.4217 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 2.4604 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 -1.4662 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9518 0.6064 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 -2.9879 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 -4.7659 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 27 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 11 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
17 25 1 0 0 0 0
17 30 1 0 0 0 0
18 26 2 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(2,6-difluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
4.2 InChl
InChI=1S/C20H12F3N3/c21-14-6-4-12(5-7-14)18-19(13-8-10-24-11-9-13)26-20(25-18)17-15(22)2-1-3-16(17)23/h1-11H,(H,25,26)
4.3 InChlKey
TWPJJJZCYVFUOA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)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
