3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
2.1652 -3.1538 -0.1409 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 -2.1391 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 -0.7771 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 1.1173 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 1.4941 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -0.7067 0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4085 1.5340 0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 0.3378 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 -0.9362 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 0.3798 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 2.8021 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.7892 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 1.3593 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -1.0510 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0497 -2.1078 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9748 0.2096 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 -2.0297 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 0.5346 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 3.3843 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 0.2768 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 0.2610 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8062 1.3352 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 3.4867 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 2.7975 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 2.3144 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 -3.0858 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -1.5794 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 1.0488 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 1.1886 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 2.7665 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 3.4812 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 4.3819 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -0.2399 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 -0.3713 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 2.0245 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 2.1452 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 -0.7769 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 37 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 21 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 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
7-(2-aminoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C14H16FN3O3/c1-2-18-7-9(14(20)21)13(19)8-5-10(15)11(6-12(8)18)17-4-3-16/h5-7,17H,2-4,16H2,1H3,(H,20,21)
4.3 InChlKey
LPCBOASHZANLJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)NCCN)F)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
