3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-2.0977 3.1335 0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -2.7052 1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -2.6688 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 0.8111 0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 2.2127 -0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 -1.4467 -2.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 0.0207 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 0.3712 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 0.9189 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 0.3048 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 2.1113 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -1.3606 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 0.4275 -2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 -0.8012 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 1.3504 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -1.8322 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 0.1823 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 -0.9557 -2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 -0.8628 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 1.2888 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -2.2906 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 0.1187 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 4.4658 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 -0.4509 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 0.6449 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 5.4623 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3766 -3.6272 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 -0.4940 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 0.6018 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8983 0.0324 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 -3.9614 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 -1.0016 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.5672 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 1.0983 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6223 1.1001 -3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -1.6131 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 2.2394 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -2.9004 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 -1.3522 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 -1.7310 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 2.1136 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 4.5366 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 4.6713 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7607 1.0932 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 5.3871 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 5.2547 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 6.4847 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 -3.1734 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 -4.5390 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -0.9341 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 1.0117 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9610 -0.0011 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -4.3998 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -3.0550 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -4.6662 3.8478 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 27 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 32 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 33 1 0 0 0 0
8 34 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 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 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 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 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 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
24 32 1 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C26H23N3O3/c1-3-31-25(30)22-10-7-11-23-24(22)29(26(28-23)32-4-2)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-27/h5-15H,3-4,17H2,1-2H3
4.3 InChlKey
GYTTUVXCCHRIBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)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
