3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 51 0 0 0 0 0 0 0999 V2000
3.8036 -0.6730 -0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8036 -0.6730 0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 1.1920 0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 1.1920 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6733 -2.1765 -0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6733 -2.1764 0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 1.3852 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 1.3852 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 0.2665 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8178 0.2665 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 1.4218 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.4217 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 0.2068 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 0.2067 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 2.5599 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 2.5599 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 2.5966 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 2.5965 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.0724 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -0.0724 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2508 -0.7895 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2508 -0.7895 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 -0.1177 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4205 -0.1176 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 -2.1541 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2909 -2.1540 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5952 -0.8501 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5951 -0.8502 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 -2.7954 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5161 -2.7954 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9686 -0.7185 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 -0.7185 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 3.4761 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 3.4762 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 -1.6328 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 -1.6328 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 3.5118 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 3.5118 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4340 0.9457 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4341 0.9458 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4117 -2.7249 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4116 -2.7248 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5347 -0.3732 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5347 -0.3733 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6018 -3.8585 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6018 -3.8585 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
2 36 1 0 0 0 0
3 11 1 0 0 0 0
3 19 2 0 0 0 0
4 12 1 0 0 0 0
4 20 2 0 0 0 0
5 27 2 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 30 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-pyridin-4-yl-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
4.2 InChl
InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)
4.3 InChlKey
UHQFBTAJFNVZIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1C3=CC4=C(C=C3)N=C(N4)C5=CC=NC=C5)NC(=N2)C6=CC=NC=C6
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
