3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
6.3516 -0.4416 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 -1.8347 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 2.5443 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 0.0388 0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -0.0897 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 -0.5696 -0.8291 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 1.6336 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 2.2462 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 0.3458 0.7094 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 1.4876 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1379 2.0933 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9194 2.7915 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 0.2740 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 0.8098 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 -1.1301 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 1.1317 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -0.7659 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 0.2245 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 0.4607 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 -1.9761 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -0.0113 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -2.5437 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 1.3366 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -4.0124 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 -0.6226 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 1.7755 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 -4.4588 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -4.2271 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 3.6734 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1098 -0.1836 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 1.4995 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8228 1.6757 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 2.5192 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5866 3.6841 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 2.8165 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 1.7377 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 0.1983 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 -1.8681 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 -1.5809 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 1.6244 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 1.8481 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 -0.1240 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 -1.6887 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -0.5785 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7039 1.1107 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -2.5134 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 -2.1374 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -1.9186 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 -2.4472 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -4.6387 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -4.3462 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 -5.5130 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9659 -3.8681 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -5.2626 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -4.0379 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -3.5740 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 3.8625 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 3.9783 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 4.2641 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -0.7559 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 -0.8650 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8098 0.6009 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 25 2 0 0 0 0
3 26 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 19 2 0 0 0 0
7 23 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
4.2 InChl
InChI=1S/C21H32N6O3/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15/h14-15H,5-13H2,1-4H3
4.3 InChlKey
FSXIBBYWVGWQJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4
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
