3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.9114 -2.0181 0.5810 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 2.4187 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 2.7418 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 0.7296 0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -3.6340 0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -2.4094 -0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -0.0538 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 0.5460 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -1.4416 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -2.2297 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 -1.6300 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -0.2421 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 0.4806 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 1.9931 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 1.0965 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 -0.3820 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 0.8497 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 -0.6290 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 -0.0130 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 3.8267 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 0.2051 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 1.6369 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.7702 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -0.8544 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 -4.2335 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -4.0463 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 -1.9533 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -3.4159 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2504 1.3293 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -1.2957 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9159 -0.2041 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 4.0093 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 4.1741 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5207 4.3658 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4,5-diamino-2-anilino-3-fluorobenzoate
4.2 InChl
InChI=1S/C14H14FN3O2/c1-20-14(19)9-7-10(16)12(17)11(15)13(9)18-8-5-3-2-4-6-8/h2-7,18H,16-17H2,1H3
4.3 InChlKey
JHIJEIVUKKHRAU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C(=C1NC2=CC=CC=C2)F)N)N
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
