3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
0.5164 1.4077 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 1.3761 -0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -3.1157 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -0.8526 -0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 0.8503 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 -2.2966 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 -1.1570 0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2688 -0.3025 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -0.7008 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 -0.1618 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 0.0298 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 0.2521 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 -1.1915 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 0.3036 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 -2.1670 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 2.2520 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1165 0.4003 0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2992 0.0903 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 3.1472 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -3.5809 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0208 0.7988 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 4.6181 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2234 -1.0497 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 0.6456 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -1.6381 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 0.0577 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -1.1145 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 0.5840 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 1.2102 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 -0.4828 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 2.4452 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 2.4502 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4731 -0.5502 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2808 0.4972 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 2.9187 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 2.9502 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -4.3508 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -3.4669 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -3.8955 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7250 1.7699 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9882 0.0551 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0567 0.9025 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 4.8871 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 5.2427 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 4.8534 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 2.2217 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 46 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 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
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5-hydroxyhexyl)-3-methyl-7-propylpurine-2,6-dione
4.2 InChl
InChI=1S/C15H24N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10-11,20H,4-9H2,1-3H3
4.3 InChlKey
CERFGCPAKWKZEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)O
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
