3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.3716 -1.8123 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 -1.3417 0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1853 -0.4326 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 1.1673 -0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 0.5826 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 -1.6019 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 2.4298 0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 0.8347 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 0.5740 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 0.3089 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 0.2149 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 1.1068 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -1.1128 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 2.4325 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4591 -0.0304 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -0.8186 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 1.4735 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -3.0469 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8705 -0.3525 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8868 -0.5753 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 -0.0247 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 1.6760 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7218 -0.2386 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 1.4629 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -0.6799 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 1.0265 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 3.3108 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 -0.8702 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 0.8619 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 0.9189 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 2.0257 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 2.1746 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -3.5794 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -3.4061 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 -3.2589 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9775 0.3290 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8602 -0.8022 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5774 -1.4185 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione
4.2 InChl
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3
4.3 InChlKey
XBEDAMVJWVPVDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)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
