3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
2.4061 2.8190 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 2.5907 -0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3797 -1.2990 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 0.6928 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -1.3230 0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 1.6605 -1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 -3.4009 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 0.3929 1.1072 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 -3.4036 -1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5217 -2.6640 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -0.6590 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 0.6092 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8805 1.4050 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8077 -3.2245 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5232 -2.7605 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 1.1874 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 -0.6694 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2963 1.3988 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 1.2216 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 2.1932 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 2.2744 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 1.7771 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 2.0144 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -0.0489 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -1.3971 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 2.7130 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 0.7142 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8456 -2.2225 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 2.5047 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -2.1770 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5089 1.6616 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4419 -4.5813 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -3.2694 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -0.7895 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9323 -4.2796 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7983 -3.1503 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6874 -2.6788 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6611 -3.7985 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -2.4033 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3328 -2.1634 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -1.2939 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7497 0.8622 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 2.4264 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0030 1.4145 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 0.8394 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 1.8247 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 2.1669 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 2.5932 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 3.7791 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 0.3224 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7168 -2.0837 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 3.5143 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 -1.9162 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3030 1.9959 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8466 -5.4041 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 -4.8082 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3064 -4.3960 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 13 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 11 2 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 24 2 0 0 0 0
8 31 1 0 0 0 0
9 30 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-5-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxypyridin-2-yl]-2-(propan-2-ylamino)pyrimidin-4-one
4.2 InChl
InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)
4.3 InChlKey
TVGAHWWPABTBCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=N1)C2=CN=C(N(C2=O)C)NC(C)C)OC3=CC(=NC=C3)C4=CN(N=C4)C
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
