3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.5413 2.8682 -0.5757 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 2.4602 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.5254 0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1789 -0.5792 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2946 -0.2089 1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 -1.3200 0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 0.3129 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 -0.1992 -0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 -2.7180 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -3.4019 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -3.8245 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -0.2726 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 -1.0322 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 1.0461 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -0.4930 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 0.5610 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 1.0135 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 -0.9970 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 1.1062 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 -0.8846 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 0.1785 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 1.3277 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 2.1012 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 1.8541 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3995 0.3004 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5033 -0.7244 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 -2.9332 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 -2.9114 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 -4.0695 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 -4.7741 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -3.5888 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 -1.9036 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -1.4789 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0248 2.0256 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 0.4543 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 -1.7125 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -1.3856 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 1.5159 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 1.7738 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 -0.2959 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 -1.8777 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 3.1173 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7070 -1.7178 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 1.6457 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 44 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 11 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 15 2 0 0 0 0
13 21 2 0 0 0 0
13 32 1 0 0 0 0
14 22 1 0 0 0 0
14 23 2 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 24 2 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C18H18FN3O4/c19-14-7-12-15(8-16(14)21-5-3-20(10-23)4-6-21)22(11-1-2-11)9-13(17(12)24)18(25)26/h7-11H,1-6H2,(H,25,26)
4.3 InChlKey
KCXCSXLUYCTARV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C=O)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
