3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-1.4990 -3.0481 0.0493 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -1.9298 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5069 -0.5117 -0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 1.3166 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -0.6450 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 1.6289 0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -3.2454 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 0.5949 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 0.3051 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 1.3638 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8667 -0.3524 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 0.7033 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9946 0.4527 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 -0.7007 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 0.4772 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.4629 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -1.9225 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -0.7927 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 -1.9730 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -0.8779 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 2.9173 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 1.5216 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 0.3911 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 3.3879 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0611 0.4760 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 1.2118 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7870 -0.3359 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3374 1.2490 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 1.4891 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 2.3752 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8523 -0.4469 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 -1.3701 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 -0.2466 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 1.3426 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 1.4135 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6445 -0.0789 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -1.5116 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 1.4194 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 2.8760 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6310 3.6732 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 2.4814 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -3.3520 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 -4.0634 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 3.5323 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 2.7000 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 4.3518 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4817 -0.4880 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 20 2 0 0 0 0
3 25 1 0 0 0 0
3 47 1 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)
4.3 InChlKey
MOMCHYGXXYBDCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=C1C=C(C(=C2N)F)NC3CCCCC3)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
