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
0.2426 5.3412 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 -1.4166 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 2.6014 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 0.8203 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5623 0.4378 0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -1.7868 0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 -2.5394 0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 -0.6116 -0.9744 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -0.4961 -0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 -2.1804 -0.5352 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 3.4316 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.1208 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 4.8799 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 4.5862 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 1.2221 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -0.5155 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -0.8862 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -1.4255 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 -0.9495 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -1.7235 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -2.1046 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 -0.2360 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 -2.7670 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 -0.6201 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 -2.6762 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -1.5301 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8784 -1.7562 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0950 -0.2202 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 3.1076 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 3.3632 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 2.5697 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 3.0218 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 5.5204 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 4.9943 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 4.6991 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 5.0089 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -2.4982 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 -2.6452 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 -2.7431 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 0.6842 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -3.6552 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 0.2306 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 -3.4812 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8407 -1.6257 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5263 -3.0337 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5772 -0.1168 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9206 0.6557 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1686 -0.2816 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 21 2 0 0 0 0
7 27 1 0 0 0 0
8 22 1 0 0 0 0
8 27 2 0 0 0 0
9 24 1 0 0 0 0
9 26 2 0 0 0 0
10 27 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-aminopyrimidin-5-yl)-N-(6-methoxypyridin-3-yl)-2-morpholin-4-ylpyrimidin-4-amine
4.2 InChl
InChI=1S/C18H20N8O2/c1-27-16-3-2-13(11-20-16)23-15-8-14(12-9-21-17(19)22-10-12)24-18(25-15)26-4-6-28-7-5-26/h2-3,8-11H,4-7H2,1H3,(H2,19,21,22)(H,23,24,25)
4.3 InChlKey
XZTYTIOLZIKUJR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=C(C=C1)NC2=NC(=NC(=C2)C3=CN=C(N=C3)N)N4CCOCC4
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
