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
2.4319 2.6942 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 -1.2887 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 0.3491 0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 1.0878 0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -1.1085 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 -1.3650 0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 0.6756 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 -0.5688 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -0.0424 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 -1.1088 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1478 1.7337 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 0.7369 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 2.1833 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 -0.6197 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -1.8576 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9864 -1.9871 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 2.5027 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 1.4911 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -0.7149 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -2.7929 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -0.0694 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 -1.4049 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.2564 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 3.1701 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 -1.1861 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 -2.3245 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -2.6513 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7508 -1.4356 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 -2.3149 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -2.8784 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 2.1075 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 3.5576 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 2.4562 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 1.1408 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 -3.2865 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -2.9462 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3829 -3.2338 0.4454 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 11 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 9 2 0 0 0 0
5 14 1 0 0 0 0
6 14 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
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 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-dimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
4.2 InChl
InChI=1S/C13H17N5O2/c1-7(2)5-17-8(3)6-18-9-10(14-12(17)18)16(4)13(20)15-11(9)19/h6-7H,5H2,1-4H3,(H,15,19,20)
4.3 InChlKey
QCOGMSICKACXNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN2C3=C(N=C2N1CC(C)C)N(C(=O)NC3=O)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
