3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
2.8162 -3.0708 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 2.2968 2.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 2.4609 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.7532 0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -1.4166 -1.4164 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 0.8911 -2.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 2.3509 -0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3047 2.0716 -2.5000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 2.9677 -1.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 -0.8557 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 0.3976 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -0.8334 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -0.0432 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 -1.8092 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 1.7451 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4634 -0.0418 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 -1.6043 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 -0.7913 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 0.9027 -2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 2.6727 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 -0.0207 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -1.5830 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7546 -0.7696 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 2.2611 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 2.1967 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3082 0.1465 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 -4.1126 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5812 -1.6958 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 0.1360 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 -1.7061 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 1.1184 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5017 -0.7902 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -5.4517 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 2.7333 3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -0.0879 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 -1.8109 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0842 0.5493 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -2.2498 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 0.5931 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 3.7375 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 0.5997 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -2.1926 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 3.0056 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -4.0575 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 -3.9909 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -2.4183 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 0.8428 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 -2.4272 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5694 -0.7983 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -6.2726 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -5.5803 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 -5.5148 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 1.9877 3.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 2.8410 4.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 3.7033 3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 2.2747 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 27 1 0 0 0 0
2 25 1 0 0 0 0
2 34 1 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 31 2 0 0 0 0
7 9 2 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 56 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 43 1 0 0 0 0
26 29 2 0 0 0 0
26 31 1 0 0 0 0
27 33 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)
4.3 InChlKey
RBPFEPGTRLLUKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)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
