3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-6.3084 0.4815 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6105 2.1711 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 -0.1933 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 -2.3192 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 0.5326 0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 -1.3921 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 1.5668 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1385 0.6440 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8556 1.8931 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5763 0.9989 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 -0.2615 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9912 2.5338 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 0.3325 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -0.4568 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -1.6141 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -1.7898 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 -2.3875 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 -1.3358 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 -1.4003 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -0.3687 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -0.2461 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5097 -1.5623 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 -2.6123 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -2.7119 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 -0.1260 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3485 0.5402 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4078 0.1084 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 1.6157 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8179 1.8287 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6428 0.7528 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7581 2.2602 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1381 2.5176 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 2.4621 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 1.2814 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7102 1.4347 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1633 -0.2708 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 2.7686 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3071 1.0573 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1364 1.2064 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0506 0.1342 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5228 1.7297 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0178 3.4300 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5445 2.7764 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 1.3700 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 -2.0891 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 -3.4253 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 0.6903 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 0.7067 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -3.5056 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 -3.6580 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 1.5113 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2920 -0.7265 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7225 1.9685 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4614 0.4067 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8838 3.0943 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0171 3.5765 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7643 2.0443 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6631 2.4758 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 16 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
5 51 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C26H26N6/c1-17-3-5-18(6-4-17)25-27-21-9-7-19(15-23(21)29-25)26-28-22-10-8-20(16-24(22)30-26)32-13-11-31(2)12-14-32/h3-10,15-16H,11-14H2,1-2H3,(H,27,29)(H,28,30)
4.3 InChlKey
SISCTNULNFGYKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C
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
