3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-6.6294 -1.0887 2.2770 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 3.0542 -0.4900 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5053 -4.3005 -0.0335 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 0.8048 0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 -0.3028 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 3.3520 -0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 2.9940 0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 1.2433 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8082 -2.3583 -1.5165 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 -3.2113 0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 0.6076 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 2.0604 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 -0.6816 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 0.6971 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 1.7708 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 3.1135 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 1.1324 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 2.3005 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4887 -0.9371 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 -1.6487 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 2.1666 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 -0.0116 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 0.9128 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 2.0568 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 -0.1215 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1599 -2.1598 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8887 -2.8713 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 -3.1269 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6405 -0.2508 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4017 -1.2039 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -0.3502 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9590 -2.2286 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -1.4132 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5449 1.8335 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 4.1406 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 3.8262 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 0.4452 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 -0.1983 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 -1.4653 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 3.0809 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8862 -0.8240 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 -1.0158 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9154 -2.3597 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6563 -3.6242 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 0.3777 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -1.5346 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5408 -3.4048 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1251 -3.9529 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 14 2 0 0 0 0
6 18 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 32 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 26 1 0 0 0 0
19 38 1 0 0 0 0
20 27 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 45 1 0 0 0 0
33 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
4.2 InChl
InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
4.3 InChlKey
PDYXPCKITKHFOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CNC=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)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
