3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 0 0 0 0 0 0999 V2000
-2.3110 0.6935 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 0.6942 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 -1.1301 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 -1.1303 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -0.7565 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 -0.6731 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 -0.6745 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 1.1488 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 1.1486 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -1.4711 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 -1.4696 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 -0.0084 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.0091 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -2.8535 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -2.8542 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 2.4341 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.4335 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7792 0.1046 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7801 0.1028 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 -3.5518 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5431 2.5280 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 2.5263 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3463 1.3852 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3480 1.3830 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 1.2697 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 1.2714 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -3.3969 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -3.3987 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 3.3195 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 3.3193 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4120 -0.7771 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4122 -0.7794 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 -4.6376 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0108 3.5095 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0140 3.5075 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4281 1.4902 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4301 1.4872 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 25 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
3 6 2 0 0 0 0
3 12 1 0 0 0 0
4 7 2 0 0 0 0
4 13 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
19 24 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 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
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(1H-benzimidazol-2-yl)pyridin-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)
4.3 InChlKey
JBKICBDXAZNSKA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)NC(=N2)C3=NC(=CC=C3)C4=NC5=CC=CC=C5N4
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
