3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
3.0629 2.1784 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 1.5673 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 1.3132 0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 1.2992 -1.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.9962 1.6587 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 -0.2779 -1.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 -1.7900 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 2.4080 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8997 1.8823 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 3.0079 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 2.2022 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 0.7774 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 0.7952 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -0.6788 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -0.2499 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -1.1828 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -1.5275 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 -0.7618 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -2.5358 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 -2.8804 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 0.7393 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 -1.9050 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 -3.3845 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 3.1742 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 2.6626 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 0.9987 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 2.9341 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 4.0517 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 1.1543 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 0.9314 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 0.8650 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2216 -0.5329 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 -1.1477 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 -0.8989 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -2.9283 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 -3.5413 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 1.1673 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 -2.6183 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -4.4379 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 13 2 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 18 1 0 0 0 0
6 21 2 0 0 0 0
7 18 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 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 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-(7H-purin-6-ylamino)pyrrolidin-2-one
4.2 InChl
InChI=1S/C16H16N6O/c23-13-6-12(8-22(13)7-11-4-2-1-3-5-11)21-16-14-15(18-9-17-14)19-10-20-16/h1-5,9-10,12H,6-8H2,(H2,17,18,19,20,21)
4.3 InChlKey
HUWOMAVUXTXEKT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CN(C1=O)CC2=CC=CC=C2)NC3=NC=NC4=C3NC=N4
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
