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
-6.6415 -1.1619 0.5502 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -1.8543 -0.6881 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 3.1673 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 3.0974 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 -1.7372 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 0.8818 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -3.0021 -0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -0.8697 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -1.6832 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 0.2900 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 1.0802 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 0.5145 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 -1.0981 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -2.9981 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1798 -1.3952 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 0.4099 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 2.5256 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 0.8788 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -0.5278 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6488 0.4104 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -0.9963 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -0.5271 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 4.5952 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 1.1006 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 -3.8715 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 1.8135 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5426 -0.7081 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -0.9226 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 -2.3015 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 1.6088 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -0.8902 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 0.7859 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -1.7222 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 4.9596 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 4.8986 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 5.0202 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 24 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-(4-bromoanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C16H13BrFN3O2/c1-21-8-19-15-12(21)7-11(16(22)23-2)14(13(15)18)20-10-5-3-9(17)4-6-10/h3-8,20H,1-2H3
4.3 InChlKey
HWZAWZJMHDKCMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=CC=C(C=C3)Br)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
