3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
0.4630 2.5096 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 -0.1640 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -0.1901 -0.5460 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -1.2590 1.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 2.4116 -0.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 -0.8148 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 0.4110 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 -0.2341 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 -0.9488 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -0.9062 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 -2.0333 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 1.9353 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3201 0.2417 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -2.1790 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 -1.1253 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4736 0.0147 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4162 -0.6565 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 2.6630 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 -1.4167 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 -3.0758 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 3.1612 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 2.2760 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4357 -1.5514 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 -3.2103 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -2.4481 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 1.2258 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 2.5064 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 0.4060 1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 1.6866 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 0.6365 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 0.1280 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 0.0947 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 0.0240 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 0.0058 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -1.1904 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 -2.9978 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 -1.8534 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 2.3566 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 2.3306 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 0.7614 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 -1.6457 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7674 2.5524 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4326 0.3674 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3299 -0.8179 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 -0.7114 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -3.6728 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 4.1708 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 3.2864 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.9554 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 -3.9067 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 -2.5506 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 1.0521 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 3.3202 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -0.4086 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1196 1.9207 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 0.0071 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6223 1.1163 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9693 -0.6072 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 42 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-N-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]acetamide
4.2 InChl
InChI=1S/C26H27N3O2/c1-31-22-14-11-21(12-15-22)19-26(30)27-17-18-29-24-10-6-5-9-23(24)28-25(29)16-13-20-7-3-2-4-8-20/h2-12,14-15H,13,16-19H2,1H3,(H,27,30)
4.3 InChlKey
LCDUHNBHIPRIMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(=O)NCCN2C3=CC=CC=C3N=C2CCC4=CC=CC=C4
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
