3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
1.4533 2.0989 0.4446 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 -2.8002 -0.1795 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 -2.6521 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -1.8163 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 0.2335 -0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 1.2161 0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 -0.2461 0.1817 N 0 0 3 0 0 0 0 0 0 0 0 0
6.3866 0.4106 -1.1937 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.6689 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 3.5612 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 3.6598 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 0.2147 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 0.5777 -0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9234 0.0582 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3065 -0.2244 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -0.2516 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 -0.5017 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 0.8561 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 0.5091 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9773 -1.1330 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -0.3876 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -1.8246 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 -1.4925 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 -2.1449 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 -0.5897 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 2.8892 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 3.1333 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 4.3739 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 4.5281 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2836 3.4247 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 1.6414 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.8109 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -0.8582 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 0.2239 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 -1.2491 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -1.1438 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6236 0.6378 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 1.6466 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -3.1832 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2281 0.8781 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5181 -0.5758 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 -1.9899 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 42 1 0 0 0 0
5 25 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
4.3 InChlKey
QGPKADBNRMWEQR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)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
