3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-7.4283 1.1136 -1.4382 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3051 -1.1815 -0.4851 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 0.4762 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 1.8151 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8001 -0.8697 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9570 -0.2901 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 1.7355 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 0.0607 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 0.5555 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -1.7169 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 2.8451 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0138 0.1599 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -0.4584 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 -0.2600 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -0.8783 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 -0.7790 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 0.2608 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 0.0090 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -0.2883 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 0.5125 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 -1.3791 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2819 0.1821 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 -1.6247 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 -2.3044 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -2.1392 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 -1.8510 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 2.6088 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 3.0641 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 3.7567 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 0.5622 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 -0.5421 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 -0.1829 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9653 -1.2824 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 1.3702 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 -2.0262 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3607 -2.4633 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 22 2 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
17 18 3 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine
4.2 InChl
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
4.3 InChlKey
UPZWINBEAHDTLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl
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
