3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.3078 1.4847 -1.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 1.5659 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -1.3651 -0.8793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 -0.4157 1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 1.5498 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -2.3603 0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 0.5833 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 0.1209 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -1.2076 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -0.7407 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 1.4442 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 1.4577 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 -0.5523 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -0.4263 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 1.0527 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -1.2440 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -1.0611 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 0.6197 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -1.6769 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 0.9323 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -2.5126 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 0.9404 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 -1.1343 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 2.9455 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -2.1773 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -0.5249 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 1.7606 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 2.3523 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 0.8754 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 2.3657 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 1.7749 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 0.8986 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7592 -0.1348 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 -1.1911 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 -1.1818 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 2.1210 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 -2.0106 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 1.3686 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -2.7422 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -3.4219 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 -0.4991 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 -1.9968 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 -1.4750 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6955 3.3458 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 3.0235 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 3.5410 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 22 2 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 17 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
4.2 InChl
InChI=1S/C18H22N4O2/c1-18(2,3)13-8-6-12(7-9-13)10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h6-9,11H,10H2,1-5H3
4.3 InChlKey
ZFZAIHKQJBMYLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3C)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
