3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
2.5740 3.2593 -0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 -2.4708 -1.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 -2.5160 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 0.8930 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 1.9544 1.3784 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1068 -0.4551 2.4459 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 -2.2371 1.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -1.5476 2.8715 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5399 -2.6278 2.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -0.0930 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 0.7148 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 0.5950 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 0.6799 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 2.0974 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 -1.4850 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 -0.2888 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 1.6168 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -0.1328 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 0.6154 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -2.1934 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -0.3212 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 1.5842 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 -1.5313 2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 0.5821 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -2.1950 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4263 -0.1635 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 4.4719 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6914 1.3208 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 -0.1703 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0734 1.3139 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 -0.9394 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 5.6494 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6320 0.5683 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -3.1701 -2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -3.3784 -3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 -0.1620 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 1.5664 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -1.0123 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 2.4004 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6956 0.3722 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 -3.2813 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 -1.0812 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 2.3239 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 -2.1092 3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 4.4817 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 4.5323 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 1.9087 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2616 -0.7461 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7148 1.8890 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7081 0.5630 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 5.6433 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 5.5934 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 6.5948 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 -2.5813 -3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 -4.1392 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 -3.9118 -4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 -2.4169 -4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -3.9507 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -1.5563 3.7396 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 12 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 59 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 18 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 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 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
26 29 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 33 1 0 0 0 0
29 48 1 0 0 0 0
30 33 2 0 0 0 0
30 49 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 50 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)
4.3 InChlKey
BCPWNYREAURMOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OCC
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
