3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
2.9376 1.0766 -0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 -0.9630 -0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 1.0517 0.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7841 -1.0390 -0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 0.3164 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3211 -0.9523 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 0.2681 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -0.4256 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -1.9916 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 0.7876 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 0.6206 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -1.7093 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -0.1713 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 1.3312 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 0.9676 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 -3.3797 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9640 -0.3469 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4439 1.8297 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7346 1.9000 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 -0.7739 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0489 1.4580 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3241 0.1451 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 -0.0183 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 1.5773 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 2.0600 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 1.6247 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 -2.5104 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4052 2.1503 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0217 0.5450 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 1.8751 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -4.0872 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -3.4660 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -3.6672 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0945 1.0235 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4736 2.6419 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8505 2.2071 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 2.9183 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -1.7918 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8712 2.1500 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3560 -0.1691 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
4 17 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(1H-benzimidazol-2-yl)-4-methyl-2-propyl-1H-benzimidazole
4.2 InChl
InChI=1S/C18H18N4/c1-3-6-16-19-15-10-12(9-11(2)17(15)22-16)18-20-13-7-4-5-8-14(13)21-18/h4-5,7-10H,3,6H2,1-2H3,(H,19,22)(H,20,21)
4.3 InChlKey
SJDKRRCPDBARHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1)C=C(C=C2C)C3=NC4=CC=CC=C4N3
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
