3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-3.3179 1.1089 -0.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 -2.1267 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1311 -1.0015 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 -0.7497 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 0.7864 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 0.8879 -0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -1.4614 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 2.3868 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 0.1499 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 0.1844 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 1.1517 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -0.1204 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5827 -1.2416 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 2.1316 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.4545 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 -0.7650 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 1.9835 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -2.8501 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 -0.7127 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 0.9006 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -0.7592 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 2.8733 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 -0.0988 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 -1.7182 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 1.6186 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 2.6323 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 2.5537 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -3.5601 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 -2.9789 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 -3.0575 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 0.8994 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 -1.4107 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
14 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
4.2 InChl
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
4.3 InChlKey
KSCFJBIXMNOVSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)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
