3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
5.6474 1.0814 0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 2.3568 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5908 -1.2127 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -0.9883 0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 0.3775 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -1.7616 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 -1.6252 -0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 0.5845 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6431 -0.7762 -0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -0.8802 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -0.7191 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 -0.4124 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -1.4266 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -1.1414 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 -0.8473 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 0.2276 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -0.0854 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 -1.0897 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 1.5973 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 1.1773 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 -0.7916 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 2.4051 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 -3.0350 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3271 1.4587 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 2.8122 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 2.7143 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -1.9402 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 -1.1223 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 0.3442 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 0.6682 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 -0.5910 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 -1.2018 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 -2.5136 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 -2.2090 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -0.7502 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 1.3489 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 2.1932 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5524 -0.3386 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 -1.7366 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -3.3106 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 -3.6411 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -3.2320 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9678 1.0531 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 1.4542 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 2.4860 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 1.9479 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 3.4769 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 3.3695 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 2.4200 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 3.2803 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 2 0 0 0 0
3 21 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 16 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 21 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 17 1 0 0 0 0
9 38 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 17 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
22 25 1 0 0 0 0
22 26 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
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C17H24N6O3/c1-10(2)9-23-12-14(20(3)17(26)21(4)15(12)25)19-16(23)22-7-5-11(6-8-22)13(18)24/h11H,1,5-9H2,2-4H3,(H2,18,24)
4.3 InChlKey
PJPSMEREWJSCPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)CN1C2=C(N=C1N3CCC(CC3)C(=O)N)N(C(=O)N(C2=O)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
