3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-4.5086 -1.1974 -0.5734 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -2.3517 0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 1.1796 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 3.7636 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -0.7196 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -2.5754 -0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 1.8106 -0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 0.2418 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -0.5916 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5713 -1.7626 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8694 1.0411 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -1.9200 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 0.4170 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 -1.9556 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 0.2083 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 -0.9563 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 3.1135 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 -3.6371 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 3.6928 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 2.1991 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -0.3152 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 0.9084 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 1.7183 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 0.3780 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 1.3223 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 -2.8632 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 1.3679 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -4.4252 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -3.6276 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -3.8214 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 3.0034 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 4.6393 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 3.8702 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 2.8490 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 1.7727 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6642 2.8011 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-chloro-2,6-dimethoxybenzimidazol-1-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C13H16ClN3O3/c1-8(18)15-4-5-17-11-7-12(19-2)9(14)6-10(11)16-13(17)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)
4.3 InChlKey
BVSLRGAPRGQWNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCN1C2=CC(=C(C=C2N=C1OC)Cl)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
