3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-2.3291 2.7305 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 -1.3528 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -1.4075 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 1.0736 0.8675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4282 0.6982 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 -1.1552 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 0.7058 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 -0.6621 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -0.0814 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -0.0468 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 1.5033 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 -0.7421 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 -0.0048 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -2.8635 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 1.4018 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 1.2210 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 -1.1938 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 1.2596 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6510 -1.1553 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 0.0714 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 2.0186 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 -0.9270 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 0.8103 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 -3.3105 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 -3.2120 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -3.1781 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 2.4878 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 1.0802 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 1.1162 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 2.1503 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -2.1526 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 2.2147 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 -2.0804 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 0.1013 -2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
4.2 InChl
InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
4.3 InChlKey
SWKGFZTXWQMFLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CC=C3
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
