3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
10.4277 -0.2285 0.8778 I 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 0.3759 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6867 1.9911 0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4108 -0.1217 -0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 -2.2905 0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 0.7427 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -1.1061 -0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 1.5264 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 0.4242 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9352 1.8275 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6070 0.7597 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -0.3350 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0811 2.3313 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 0.3183 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 -0.4415 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -1.7140 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7176 -1.8003 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 -2.4568 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -1.2585 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -1.2682 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 -0.1781 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -0.1095 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 -1.3236 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -2.4329 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -2.4786 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 0.1414 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3158 0.8407 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 0.1385 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 2.2196 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6934 0.8156 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5808 2.8965 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7443 2.1946 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 1.3258 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9837 2.4066 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7458 1.1804 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1452 -0.5323 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9903 2.7475 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3655 1.0199 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0584 -0.0824 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1645 0.8818 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5920 1.5506 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1419 3.2696 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6330 2.4890 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 1.3775 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0579 -2.2335 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -3.5160 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 0.7940 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.8064 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 -3.3298 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 -3.3881 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 1.6904 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4387 -0.9370 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4815 2.7948 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 3.9699 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 2.7418 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 17 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C25H23IN6/c1-31-9-11-32(12-10-31)19-6-8-21-23(15-19)30-25(28-21)17-5-7-20-22(14-17)29-24(27-20)16-3-2-4-18(26)13-16/h2-8,13-15H,9-12H2,1H3,(H,27,29)(H,28,30)
4.3 InChlKey
ZEXOKHKEQNNOBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=CC=C6)I
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
