3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.4218 2.7689 -0.4362 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2462 -0.2630 1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 2.2456 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8820 1.0760 -0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 -0.7232 0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 0.2201 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 -0.2362 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -1.5315 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 0.8901 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -1.0561 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 1.0368 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -0.8906 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 0.4377 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -0.4661 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 -0.6451 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 0.8548 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 1.7269 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.9401 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4623 -0.7571 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -2.8898 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 1.1136 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -1.2635 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 -0.0586 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -3.5633 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.0334 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 0.2858 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 1.8830 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 -1.4167 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 -1.8116 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 1.4220 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 1.7464 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -0.2574 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 -1.8634 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -1.6368 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 2.9543 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6847 -1.7242 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 -3.4763 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 -2.9416 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 -2.1595 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -3.0476 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 -3.5974 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -4.5939 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 1.1706 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 2 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 43 1 0 0 0 0
5 25 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 22 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 12 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 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H18FN3O4/c1-2-20-9-12(17(24)25)16(23)11-7-13(18)15(8-14(11)20)21-5-3-19(10-22)4-6-21/h7-10H,2-6H2,1H3,(H,24,25)
4.3 InChlKey
BFGDJPQDLMOZQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)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
