3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-4.0615 3.0791 0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -5.3200 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 1.8715 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -2.5943 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 -0.2024 0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 1.4237 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2049 -0.9758 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 2.0047 -0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 -0.0798 0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0097 1.3227 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 1.6644 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 1.0758 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 3.3150 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 1.0681 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 3.7958 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -0.2204 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9515 1.0434 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 1.4356 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -1.2635 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -3.0664 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -3.6156 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -4.3376 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 -4.8569 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 0.3307 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 0.5896 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 1.7313 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -0.2892 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 1.0701 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8803 3.7308 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 3.5805 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 4.8598 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 3.6761 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9466 1.5004 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 1.2190 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 -0.0379 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 1.9499 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.3694 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 1.8272 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 -3.2756 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 -2.3181 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 -3.2431 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -3.8729 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -4.7571 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 -4.1344 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 -4.6566 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -5.6607 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 2.4916 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -1.2170 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3551 2.1728 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6422 0.6504 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 12 2 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 24 2 0 0 0 0
7 19 2 0 0 0 0
7 24 1 0 0 0 0
8 26 2 0 0 0 0
8 28 1 0 0 0 0
9 27 1 0 0 0 0
9 28 2 0 0 0 0
10 28 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)
4.3 InChlKey
LGWACEZVCMBSKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=NC3=C(N2CCO1)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N)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
