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
5.4142 -2.9410 0.5931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -2.4005 -1.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 1.0427 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -1.1266 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 4.3003 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 0.9349 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 -0.4130 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -0.2203 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 -1.0222 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 2.0786 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4907 -0.4716 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -1.4251 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 -1.2161 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 2.5284 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 2.7390 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 -1.6712 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 0.4849 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 -2.0185 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -1.8094 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 -2.2105 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3477 -1.9144 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7531 0.2417 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 3.6334 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 3.8346 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 -0.9579 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 1.9034 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 -1.2794 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 -0.9090 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 2.0399 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 2.4182 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -2.4290 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0360 1.4243 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 -1.9521 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7247 -2.8481 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4458 0.9850 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 4.0234 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 4.3839 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 -1.1475 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -2.7919 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 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 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 2 0 0 0 0
11 17 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 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 21 1 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
21 25 2 0 0 0 0
21 34 1 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
23 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
2-chloro-5-(2-phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)phenol
4.2 InChl
InChI=1S/C20H14ClN3O/c21-16-7-6-15(12-17(16)25)19-18(13-8-10-22-11-9-13)23-20(24-19)14-4-2-1-3-5-14/h1-12,25H,(H,23,24)
4.3 InChlKey
WXJLXRNWMLWVFB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)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
