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
-0.8089 -1.9943 -0.6194 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 3.2884 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 3.0349 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -1.4677 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 0.7050 -0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 -2.8906 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -0.6991 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 -1.6101 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 0.2314 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 1.1212 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 0.6729 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -1.1424 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 -2.7685 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 -1.0012 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 0.1218 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 2.5512 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 0.4846 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -0.8200 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9781 -0.0944 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 -1.3990 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 -1.0361 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 4.7118 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 1.3380 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -3.5813 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 1.6306 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 -1.8494 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 -0.5150 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2808 -0.2946 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 1.2167 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 -1.1015 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 0.1882 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 -2.1275 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 -1.4858 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 5.1580 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 5.0121 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 5.0586 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 23 1 0 0 0 0
13 24 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 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 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-anilino-7-fluoro-3-methylbenzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C16H14FN3O2/c1-20-9-18-15-12(20)8-11(16(21)22-2)14(13(15)17)19-10-6-4-3-5-7-10/h3-9,19H,1-2H3
4.3 InChlKey
QKGGOULHLAXMCL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=CC=CC=C3)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
