3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-6.3974 -1.6044 -0.8022 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 1.9310 1.9557 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 -1.9156 0.6956 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 3.1911 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 2.9921 -0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0118 -1.6634 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 0.7866 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -2.9707 0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -0.8356 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 -1.6751 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 0.2388 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 1.0558 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 0.5337 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -1.1336 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -2.9275 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 -1.2827 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 0.2499 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 2.4847 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 0.6964 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3270 -0.7488 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 0.1438 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 -1.3015 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -0.8551 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 4.6102 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6328 1.1405 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 1.7366 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 -3.7739 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -0.5407 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 -2.1623 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4110 -0.8634 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -1.0963 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 0.4919 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 -2.0740 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 4.8503 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 5.0383 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 5.0310 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 25 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C16H12BrClFN3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3
4.3 InChlKey
WXGUDZJZWDZKBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)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
