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
-4.0986 -3.8756 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 2.7619 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 -1.8012 0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 0.4877 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 2.3521 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -1.1374 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 -0.4554 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1928 -1.6855 -0.9898 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2992 -1.5920 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1926 3.4992 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 1.4031 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 -3.0863 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 -1.4995 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 1.1696 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -0.7587 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 3.2874 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -4.1970 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -2.6953 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 -0.1589 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 3.1778 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 3.2593 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 4.7439 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -0.5306 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 -0.1248 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 -1.3172 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 -1.2263 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 4.5674 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -3.3559 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -3.0150 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 -0.6336 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -1.2776 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 -4.3697 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 -5.1336 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5029 -2.5200 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2259 -2.8590 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 3.8339 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 3.3280 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 2.1451 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 3.4678 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 3.9182 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 2.2293 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1279 5.1855 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 5.2444 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 4.9486 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 0.4929 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -1.6899 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6610 -2.1699 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8973 -1.2716 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 11 2 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 15 2 0 0 0 0
6 19 1 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 25 1 0 0 0 0
8 26 2 0 0 0 0
9 26 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
16 22 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
4.3 InChlKey
QYBGBLQCOOISAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(N=C(N=C2N1C(C)C)N3CCOCC3)C4=CN=C(N=C4)N
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
