3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.6951 -2.9042 0.0812 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.7712 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 -2.4092 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6229 -1.2858 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 0.6585 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -0.3460 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 1.3819 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 -0.1483 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 -0.8102 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -0.2962 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 2.7213 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3383 -0.5598 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 0.3039 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 0.5143 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8482 -0.0590 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 0.4392 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 2.7283 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -1.0212 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -1.8647 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2036 1.1325 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5242 -2.1007 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 3.1440 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8785 -1.2713 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 0.5268 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -0.0805 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 -0.1651 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 -1.8875 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -0.6429 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 0.2250 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -1.3179 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 3.4427 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 -0.5000 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 0.9902 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 1.5040 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 0.3706 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 3.7140 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 2.5231 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 2.0425 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -3.1261 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 3.1737 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 4.1433 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 2.4530 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 1.5935 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4822 0.0649 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4177 0.4290 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5993 -1.3780 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 46 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
4.3 InChlKey
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)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
