3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
4.6213 -2.4618 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9570 0.9354 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 -1.5789 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -0.9224 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 1.2940 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 0.4312 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 0.2578 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 0.3026 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9968 -0.6282 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 0.7613 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 0.3877 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 1.3994 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 -0.7519 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 1.4420 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -0.7093 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1361 -1.4335 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2933 1.4023 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -0.1574 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -0.5242 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3710 -0.7787 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4505 0.6137 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 -1.1404 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 1.1858 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2913 -0.7716 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.5758 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6702 1.5544 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 -3.0151 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2541 2.3300 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 -1.8518 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 2.2304 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 -1.6145 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 2.3031 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -1.5639 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -2.5141 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 2.4836 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 1.2526 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2861 -1.3657 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4250 1.0939 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 1.9773 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0562 -1.5332 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8809 2.6175 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -2.9802 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -2.4812 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -4.0601 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9946 2.7634 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7898 2.8695 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3379 2.4338 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 14 2 0 0 0 0
11 15 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 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,4-dimethoxybenzamide
4.2 InChl
InChI=1S/C22H19N3O3/c1-27-16-11-12-17(20(13-16)28-2)22(26)23-15-9-7-14(8-10-15)21-24-18-5-3-4-6-19(18)25-21/h3-13H,1-2H3,(H,23,26)(H,24,25)
4.3 InChlKey
FTPMCWPNLDTGMY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3)OC
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
