3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-2.4441 0.3224 0.9085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 1.0316 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 -0.9765 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -0.3380 -1.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 0.2949 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3260 -0.4149 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -0.9545 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -0.1533 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -1.9672 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 0.2291 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 0.6048 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -1.6787 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.7280 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 0.4525 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 0.0342 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 1.3563 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 -3.3335 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 0.6363 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 0.8871 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 0.0433 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5446 1.8307 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 0.8897 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1503 0.4757 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 1.5918 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 1.9969 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 -2.4558 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 -0.1061 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 1.4631 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5006 2.2042 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1013 0.6251 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 -3.4272 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -3.5519 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -4.0856 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 1.3913 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 1.0276 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 -0.2793 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8585 1.2099 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 -0.2764 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1938 0.9978 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5888 2.5894 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9427 2.2707 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0050 1.2203 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1011 0.4889 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 7 1 0 0 0 0
3 10 2 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 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 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole
4.2 InChl
InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)
4.3 InChlKey
ILXRSCZVHSZGCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1)C=C(C=C2C)C3=NC4=CC=CC=C4N3C
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
