3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
6.9225 -1.6704 -0.7126 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 1.8113 0.7086 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -2.6462 1.6763 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 -2.3519 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 -1.8870 -0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 -4.6432 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 3.9975 -0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -0.6999 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 4.1817 0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 -1.0859 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 2.7144 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 2.8560 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 0.4581 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 0.3481 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 1.4798 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 1.7084 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 4.8374 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 4.4040 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -0.9555 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 -0.9252 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 -1.9092 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -0.1651 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -2.1315 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 -0.3873 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0812 -1.3705 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0640 -2.3053 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -3.6626 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 1.4343 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 -1.5147 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9477 5.9113 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 5.4918 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4648 4.0782 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 3.9360 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 0.5882 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 -0.3777 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 -2.9012 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9235 0.2102 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 -2.0618 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -1.5395 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -3.9441 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7447 -3.6702 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -4.6155 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 27 1 0 0 0 0
6 42 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 28 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
4.2 InChl
InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
4.3 InChlKey
ACWZRVQXLIRSDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO
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
