3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-2.7851 -1.1285 -3.1227 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4927 -3.4865 0.2738 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 -0.0908 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 -0.4313 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 2.3990 1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 0.8568 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1573 -0.1447 1.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 1.0137 -0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7518 -2.1009 1.6673 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 -0.1499 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3821 -0.7279 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 1.8614 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 -0.8827 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -0.2721 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 0.6442 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 0.7355 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 1.0676 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3704 0.1821 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 2.1537 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 1.7973 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 3.0733 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2323 1.0427 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 3.2265 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -1.9895 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -0.0730 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 1.2674 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 -0.3498 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 0.9907 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2027 -0.1103 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 -1.5198 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6760 -2.6089 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 -1.1961 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -2.6056 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 -2.4438 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0150 1.8772 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5464 2.2870 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6598 3.9729 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7811 -0.4323 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 0.5896 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0018 1.7638 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 4.2213 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 -2.4953 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 -0.4943 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 1.9027 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 1.4207 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5646 0.8332 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 -1.6824 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3712 -3.5935 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0885 -1.0731 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -3.5743 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 13 2 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 21 2 0 0 0 0
14 29 2 0 0 0 0
14 30 1 0 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 31 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 33 2 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
32 34 2 0 0 0 0
32 49 1 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
4.3 InChlKey
OBSFXHDOLBYWRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN(C(=O)C(=C1)C(=O)NC2=CC(=C(C=C2)OC3=C4C=CNC4=NC=C3)F)C5=CC=C(C=C5)F
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
