3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-2.3413 3.0191 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 -2.6827 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8806 -2.7743 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 0.6522 0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 1.7056 -1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -1.9148 -2.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 -0.3381 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 0.4801 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 0.3450 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 0.4187 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 1.8542 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 -1.7300 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 -0.3882 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 1.3342 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 -0.5532 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -2.4438 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 0.3043 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -1.7867 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 1.2767 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -0.6106 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 -2.4348 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 0.2448 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 4.2267 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 -0.5234 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 0.9818 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 5.4240 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -0.5540 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 0.9511 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7691 0.1832 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -3.3742 2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 -1.2930 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -0.3831 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6210 1.3442 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 0.1129 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 2.1196 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4147 -1.2603 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 -3.5319 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 -2.3687 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 1.9998 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7785 -1.3728 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 4.2523 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 4.2382 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 1.5871 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 6.3583 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 5.3991 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 5.4130 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 -1.1470 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0482 1.5252 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8237 0.1595 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 -4.3308 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -3.5673 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 -2.7530 3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 31 3 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
4.3 InChlKey
KSXLHOFDCDKQLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OC
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
