3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.8642 2.8116 -0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -0.8337 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -0.3404 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 0.7742 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -1.4374 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -1.2875 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 0.9540 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 -0.4941 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 1.0436 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 -1.4493 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 1.7344 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 0.6417 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -0.7283 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 1.5517 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -2.3555 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 -2.2029 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 3.1943 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 1.5913 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.4331 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 -2.7346 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 -1.0975 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 1.1919 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 2.6441 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 1.2123 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -2.8406 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 -1.7930 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -3.1511 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 -2.9987 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -2.6727 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -1.5326 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 3.4696 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 3.5025 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 3.7738 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 1.5676 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -3.1523 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -3.1422 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -3.0150 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 2 0 0 0 0
5 13 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 34 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
4.2 InChl
InChI=1S/C13H17N5O2/c1-6(2)17-7(3)8(4)18-9-10(14-12(17)18)16(5)13(20)15-11(9)19/h6H,1-5H3,(H,15,19,20)
4.3 InChlKey
SMRZGDRTMFCDFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(C2=NC3=C(N12)C(=O)NC(=O)N3C)C(C)C)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
