3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
1.7167 -2.8910 -0.4032 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 -2.4325 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5817 -1.4400 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 0.2317 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 0.6320 -0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 1.3549 0.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 -0.3717 -0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 2.7372 0.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0167 2.8011 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 1.8874 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 0.5078 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 0.2955 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -0.5693 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -1.0268 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 3.3281 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 1.0750 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 -1.8625 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -2.0965 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 -1.2981 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 -0.1350 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 -1.2259 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8609 -0.5190 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 0.4446 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 0.1176 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 0.6952 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 -0.2399 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 3.3521 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 2.4953 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 3.8304 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 1.8649 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 2.3098 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 4.3449 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 2.7267 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 3.3772 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 1.9660 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 -3.1136 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 -2.1524 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 -1.4964 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 -1.2406 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 0.2763 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 0.8616 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 1.3079 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 -1.5481 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 2 0 0 0 0
3 26 1 0 0 0 0
3 43 1 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-12-methyl-4-oxo-8-(4-oxo-2,3-dihydropyridin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
4.2 InChl
InChI=1S/C19H17FN2O4/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/h4,6,8-10H,2-3,5,7H2,1H3,(H,25,26)
4.3 InChlKey
WKEGKVZMFNTXSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(=O)C=C4)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
