3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.7089 2.8973 0.3434 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7862 -0.6324 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 2.4223 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 1.4101 -0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9717 -0.6486 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 0.3786 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8448 -1.3681 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 -0.5128 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -2.7495 -0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0453 -1.8939 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -2.8210 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -0.3040 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 0.5695 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 1.0697 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 0.1149 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 0.3447 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 -0.6065 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6172 0.1366 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 1.0197 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 1.8641 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -3.3174 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2009 -1.0919 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.0943 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 1.2869 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 0.1186 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 0.2192 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -3.3758 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -1.8723 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 -2.2837 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 -2.5326 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4029 -3.8493 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 2.1022 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 1.1077 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -0.5065 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 1.0628 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -0.6287 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4515 0.9060 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 -0.7267 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -1.6246 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 1.1057 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -4.3341 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -2.7047 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2887 -3.3603 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 -1.9865 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 3.1124 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2571 -0.7417 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5625 1.5151 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 46 1 0 0 0 0
3 24 2 0 0 0 0
4 26 1 0 0 0 0
4 47 1 0 0 0 0
5 26 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 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
7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
4.2 InChl
InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
4.3 InChlKey
JYJTVFIEFKZWCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)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
