3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
-4.6887 2.3989 -1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 2.6481 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4977 1.8846 -0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 -1.3023 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4811 0.8649 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -1.9815 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8479 -0.2182 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 0.1783 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -1.1656 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 0.8142 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 -0.0570 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 1.2815 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 1.8846 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 0.1622 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 0.9598 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 2.0271 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -2.2843 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 1.5744 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 1.3730 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 -0.8361 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 2.8804 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 -3.5523 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 1.5855 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 -0.6235 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 0.5874 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -4.5794 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4906 -3.0053 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 -4.3089 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 0.8094 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 -2.1642 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 1.1791 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 0.5953 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 1.6886 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 2.1630 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 -1.7854 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 2.3779 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9074 3.9580 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 -3.7666 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0792 2.5367 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 -1.4397 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -5.5882 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -2.7416 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 -5.0937 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -1.1193 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8543 -0.0853 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 29 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 17 1 0 0 0 0
6 27 2 0 0 0 0
7 29 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 22 2 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide
4.2 InChl
InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
4.3 InChlKey
FHYUGAJXYORMHI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5
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
