3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.0480 1.6720 0.5353 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 -2.8300 -0.5811 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 3.4534 -1.0830 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 -2.5210 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.6954 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8987 0.4533 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -0.2991 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 0.1473 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 1.2314 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 0.7156 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 -1.3612 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 1.2464 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -0.7636 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -0.5641 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.2273 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 0.4590 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9523 0.6693 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 -1.8449 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -1.0837 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -2.1091 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 2.5886 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -1.3960 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 0.9149 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -0.2859 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 3.4106 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 -0.4348 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 1.5659 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 0.2646 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 -2.0197 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -1.9647 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 1.8349 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 1.9251 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8065 -1.5875 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 -0.2400 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6655 -0.1490 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3791 1.3206 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 1.2398 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -3.1157 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 2.6370 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 3.0641 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 1.7628 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 2.9874 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 4.4387 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4161 -1.8344 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
4.3 InChlKey
XBJBPGROQZJDOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F
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
