3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-5.1640 0.1901 -2.1008 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5093 -2.6891 1.4072 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0534 -1.2998 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 1.3529 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 2.9839 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 -0.6109 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 0.6045 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 1.8475 0.4230 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 -1.3092 -1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 0.2582 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 -0.1074 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4356 0.1581 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7125 -1.3864 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 -1.1431 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -0.4307 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 0.7736 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 -0.0743 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -1.1029 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 0.1211 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 2.0717 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 1.1282 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 2.7236 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0930 0.3474 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -0.2322 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -0.0931 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8530 -1.2591 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 -1.1199 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 -1.7029 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 1.2992 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -0.2002 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4046 0.7123 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0107 0.9939 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4638 0.2558 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -2.2656 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -1.5393 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1635 -1.1242 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6528 -2.0152 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -1.4137 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 -1.8144 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -0.5639 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 3.1984 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 2.1335 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 3.5081 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 0.3571 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 -1.7131 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -1.4644 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 38 1 0 0 0 0
7 15 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 15 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
4.3 InChlKey
KKKRKRMVJRHDMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC4CCOCC4
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
