3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.0314 -2.5418 -0.3106 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -2.0916 -0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.0987 0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6748 0.9559 -0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 0.0264 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8176 0.6345 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 1.7132 0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 -0.6096 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 1.2945 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 -0.6797 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 1.1571 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.2120 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 0.6596 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 0.8596 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -0.6706 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -1.5107 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -1.7446 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -0.9515 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 1.4244 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 0.2092 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 3.0813 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 0.0953 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7351 -0.0270 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -1.6256 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 1.5973 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 2.0851 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 -1.3913 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9006 -1.0549 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4421 2.1393 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 0.5015 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7961 0.5490 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 1.8652 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 -2.7659 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 2.3100 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 3.1896 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 3.3756 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 3.8019 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2522 -1.2125 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 38 1 0 0 0 0
4 22 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 31 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 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 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 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-1-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C15H16FN3O3/c1-18-8-10(15(21)22)14(20)9-6-11(16)13(7-12(9)18)19-4-2-17-3-5-19/h6-8,17H,2-5H2,1H3,(H,21,22)
4.3 InChlKey
RJWWSGDZPMTGGM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=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
