3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
3.0063 -3.1697 0.2879 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 1.5070 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 -2.5491 0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2329 -1.4552 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 0.5880 0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 1.2115 -0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -0.6486 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 2.6246 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 3.2368 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 3.6693 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 0.1143 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 0.9761 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 -1.1993 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.2797 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 -0.2240 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 -1.4233 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 -2.3022 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -0.8222 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -2.1090 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -0.2878 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.9832 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 2.9399 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 3.9720 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 2.6988 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 3.3708 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 4.6526 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 1.8796 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.3142 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 0.2821 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -1.4537 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 3.0638 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 1.7682 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 1.5198 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2100 -1.5358 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 18 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C14H13FN2O4/c1-21-13-10(16)9(15)4-7-11(13)17(6-2-3-6)5-8(12(7)18)14(19)20/h4-6H,2-3,16H2,1H3,(H,19,20)
4.3 InChlKey
HFMKHBDEIOYPRL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1N)F)C(=O)C(=CN2C3CC3)C(=O)O
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
