3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-3.9497 -3.9690 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 -1.8079 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 2.8094 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 0.4978 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 -1.0395 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 2.5034 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 -0.1451 1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2282 -1.3924 -0.9936 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3291 -1.1982 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -1.5742 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -3.0745 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 3.5010 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9240 1.4584 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 -0.7227 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -2.8049 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 -4.2248 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 1.2894 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 -0.0182 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 3.3939 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 4.3940 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 4.3075 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -0.3243 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 0.1236 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 -1.0856 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 -0.8970 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -1.3683 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -0.7200 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -3.2944 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 -3.0111 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 2.7390 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 -2.9581 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 -2.6806 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3194 -5.1518 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -4.3864 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 4.4658 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 4.8402 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 3.8155 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 5.2096 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 3.6671 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 4.7519 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 5.1198 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 0.7265 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -1.4871 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -0.8487 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7168 -1.7596 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
4 14 1 0 0 0 0
5 14 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 24 1 0 0 0 0
8 25 2 0 0 0 0
9 25 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
18 22 1 0 0 0 0
19 35 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 23 1 0 0 0 0
22 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C16H20N8O/c1-10(2)24-9-20-13-12(11-7-18-15(17)19-8-11)21-16(22-14(13)24)23-3-5-25-6-4-23/h7-10H,3-6H2,1-2H3,(H2,17,18,19)
4.3 InChlKey
NGDDJJKHNGAOCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)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
