3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.1109 -2.6635 -0.3503 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -2.2970 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 -1.1914 -0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 0.5750 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -0.0884 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 0.5568 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 1.5161 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -0.7432 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5809 1.2032 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -0.7768 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 1.1010 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 -0.3487 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 0.4821 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 0.7042 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -0.8505 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 -1.6502 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 -1.9057 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 2.8864 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -1.1540 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8903 1.2068 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4169 -0.0124 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 3.5996 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 -0.1493 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 -0.1908 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -1.7711 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 1.5248 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 1.9684 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -1.4607 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 -1.1676 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 2.0975 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.4742 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8274 0.4956 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 1.7067 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -2.9289 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 2.9583 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 3.4434 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 2.0821 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 3.6116 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 3.1146 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 4.6367 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 -1.3155 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 41 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
4.3 InChlKey
OGJPXUAPXNRGGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)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
