3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.3560 0.2626 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 -1.4301 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 2.1290 -0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -0.9751 0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 1.3802 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 -3.1538 0.3633 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 -0.1254 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 0.8845 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -1.2017 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 1.4964 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -0.5864 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 0.4234 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 -0.7625 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 -0.1192 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 0.7740 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 0.3320 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 -1.7727 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 2.4447 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 0.4265 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 1.6931 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 0.3923 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -1.8190 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -1.8726 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 2.1631 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 2.1126 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 -0.0912 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 -1.3783 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 0.8933 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 -0.0987 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -1.3024 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -1.4702 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 2.7816 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 3.4642 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 -3.4746 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 -3.8029 0.3658 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 14 2 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 17 2 0 0 0 0
5 16 1 0 0 0 0
5 18 2 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(cyclohexylmethoxy)-7H-purin-2-amine
4.2 InChl
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
4.3 InChlKey
MWGXGTJJAOZBNW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)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
