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
4.3914 -1.3339 -0.0198 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 -3.5842 0.3246 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.0723 -0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 -1.9944 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -0.5173 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 1.6093 0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 1.3706 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 2.6628 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 3.4139 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 3.9446 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 0.1203 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 1.4112 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 -1.0611 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 0.3546 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 0.0053 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -0.9886 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -2.3083 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -1.2401 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2962 -2.3933 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 0.5815 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 1.0620 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -0.4477 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8833 -1.7395 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 2.7085 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5493 3.9246 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 3.0177 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 3.9990 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 4.8114 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 2.3878 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 -3.2200 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 0.5365 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 0.6165 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 2.1000 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6986 -0.3035 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 0.3952 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9765 -1.7211 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5105 -1.9063 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 -2.5935 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
4.2 InChl
InChI=1S/C16H15F2NO4/c1-3-23-16(21)10-7-19(8-4-5-8)13-9(14(10)20)6-11(17)12(18)15(13)22-2/h6-8H,3-5H2,1-2H3
4.3 InChlKey
XPAOPAPDCRLMTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)F)OC)C3CC3
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
