3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.5570 -3.1215 0.1779 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 -2.3737 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 -1.2806 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 0.8430 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 -0.6402 -0.3045 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.8420 0.5970 0.8773 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8112 1.3062 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 0.4637 -0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9526 -0.6605 0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6940 -0.2092 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -1.4710 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 1.4216 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 2.6733 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 -0.7914 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 3.2882 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 3.8077 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1219 1.2820 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.1961 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 0.3221 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -2.0507 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -1.0897 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 1.1106 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 -2.2046 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 -1.2718 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 -0.0620 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -0.0847 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 0.9232 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8660 -1.2338 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 -1.0464 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 0.4860 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -1.5716 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -2.4603 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 1.7333 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 2.3149 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 2.8848 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 2.7747 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4837 3.9054 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 4.7722 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 3.6115 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 0.6555 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5763 1.5385 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 2.2049 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 1.2846 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 2.0233 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 -3.1957 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6796 -1.3344 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 24 2 0 0 0 0
3 26 1 0 0 0 0
3 46 1 0 0 0 0
4 26 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
4.3 InChlKey
QMLVECGLEOSESV-RYUDHWBXSA-N
4.4 Canonical SMILES
CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
4.5 lsomeric SMILES
CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
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
