3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
5.4789 0.9417 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 2.5022 0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 -0.8994 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -0.9759 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 0.4531 0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 -1.6663 -0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 -1.4439 -0.2216 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4018 -0.9328 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 0.7706 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -0.9678 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 -0.7574 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 -0.4916 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -1.4191 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 -1.1748 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 -0.7875 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 -0.2155 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 0.3514 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -0.9564 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 1.6440 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 1.3268 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 2.4575 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6659 -0.5634 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 -2.8388 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 2.9147 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7109 2.7287 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 -2.0379 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -1.1656 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 0.3140 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 0.5951 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -0.7043 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -1.1595 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -2.5108 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -2.2505 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -0.7770 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 1.3587 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2508 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3246 -0.5248 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2842 -1.8842 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 1.4035 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -3.4760 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 -3.0431 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 -3.0640 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 2.0735 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 3.5841 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 3.4822 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 2.3979 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 3.2988 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 20 2 0 0 0 0
3 22 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 15 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C16H22N6O3/c1-9(2)8-22-11-13(20(3)16(25)19-14(11)24)18-15(22)21-6-4-10(5-7-21)12(17)23/h10H,1,4-8H2,2-3H3,(H2,17,23)(H,19,24,25)
4.3 InChlKey
YJWHTUHINNVSQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)CN1C2=C(N=C1N3CCC(CC3)C(=O)N)N(C(=O)NC2=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
