3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
6.8831 0.0504 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 0.0914 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 -1.5544 -0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 0.9730 -0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 -1.1151 -0.9026 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -0.7242 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -0.2438 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 -0.6937 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 1.1037 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 0.6559 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6213 1.0905 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -0.3252 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 0.5538 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3130 0.1006 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -1.8799 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 0.7405 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 1.6486 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -0.3995 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 1.4169 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 -0.6314 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 0.2768 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2840 -1.1348 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 -1.7600 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 -0.1709 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1609 -0.9900 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7636 -1.4659 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 -0.9451 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 1.3457 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 1.9006 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 1.4182 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1220 0.5899 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0062 2.0878 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 0.4071 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 1.0905 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 1.5362 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 -2.8617 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 1.9388 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 2.5404 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 -1.1149 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7905 2.1277 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -1.5348 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9669 -1.1195 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 -2.0361 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3787 -1.1549 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 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
4. 国际命名与标识
4.1 IUPAC Name
4-N-cyclohexyl-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
4.2 InChl
InChI=1S/C17H22N4O/c1-22-15-9-7-14(8-10-15)21-17-11-16(18-12-19-17)20-13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H2,18,19,20,21)
4.3 InChlKey
YPIHLCLKUNREAT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NC2=CC(=NC=N2)NC3CCCCC3
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
