3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-6.3396 -1.0314 -0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 -0.7167 2.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 1.9929 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 2.7951 -0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -1.8002 1.9838 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 -1.7206 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9352 -0.7881 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 0.9096 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 1.4362 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 0.5754 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 -1.2869 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -0.4445 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 1.9916 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -2.8246 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 -2.3772 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 3.0951 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 0.8653 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 0.8649 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 3.1178 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 -0.3029 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 1.9911 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 3.1176 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 -1.3184 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8253 -0.4025 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3558 -2.4335 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 -1.5178 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 -2.5331 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 -1.2541 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1355 0.9939 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -2.3436 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.8648 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 -2.3801 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 -3.4764 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 -3.4521 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 -2.9970 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 -1.6112 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1943 -3.0065 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2976 4.0910 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 0.0138 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 4.0061 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 -1.6809 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 2.0070 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 3.9926 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6285 0.3789 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -3.2318 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 -1.5956 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -3.4013 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 -2.2380 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 -1.7760 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 41 1 0 0 0 0
2 28 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 16 2 0 0 0 0
5 28 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzamide
4.2 InChl
InChI=1S/C23H21N3O2/c1-23(2,28)16-10-11-21-20(13-16)25-14-26(21)17-7-5-6-15(12-17)18-8-3-4-9-19(18)22(24)27/h3-14,28H,1-2H3,(H2,24,27)
4.3 InChlKey
XOUVTIGDGKTSAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CC=CC=C4C(=O)N)O
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
