3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-2.2164 2.7826 0.3610 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 2.5240 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 1.4595 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5985 -0.2899 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5285 -1.3112 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1274 0.1877 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8815 -0.5181 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -2.7265 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -3.7953 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -3.4159 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.2889 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 -0.9817 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 1.0479 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 -0.5519 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.4786 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 0.8291 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -1.1171 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 0.2493 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 1.3744 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4277 0.8278 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0808 -1.0498 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 2.0797 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 1.7904 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 0.4153 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 -2.9710 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -3.5196 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -4.7488 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -4.1162 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 -2.9133 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 -1.8387 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1885 -1.5547 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 0.2839 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 1.8648 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -1.4308 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 -1.8755 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 1.5043 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 1.2092 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 -2.0558 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 -0.4304 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 3.1098 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8602 -0.4802 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 1.6030 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 42 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 22 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 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-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
4.3 InChlKey
MYSWGUAQZAJSOK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)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
