3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-9.4343 -0.9458 0.1068 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 2.5228 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 -1.2740 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 0.6795 -0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -3.1586 1.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 0.1634 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7329 0.8822 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 0.3551 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 0.3266 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 0.5521 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 -2.1842 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -1.8728 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.5235 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 1.1711 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1009 0.5027 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 0.7282 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -3.3594 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7541 0.7035 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 0.4962 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 1.5630 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 0.4418 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 1.2255 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 0.1042 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0596 0.1464 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9681 0.9783 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5039 -1.0230 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3211 0.6407 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.3605 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7654 -0.5287 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 0.5940 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 0.5009 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 1.9576 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.1619 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 0.1699 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 0.5625 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -1.9565 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -1.3530 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6696 0.4830 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5336 0.8809 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 -4.3393 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8314 0.8396 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 2.1222 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 0.1497 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 1.5249 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 -0.4321 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 1.9136 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 -1.7166 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0192 1.3013 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -2.2782 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 12 2 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 0 0 0 0
10 35 1 0 0 0 0
11 17 2 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chlorophenyl)-N-(2-imidazol-1-yl-2-phenylethyl)benzamide
4.2 InChl
InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-16-23(28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)
4.3 InChlKey
FHHNSSGZEIVGMS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)N4C=CN=C4
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
