3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-1.6380 -0.1771 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.4412 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 -2.2823 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 2.3727 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 0.4531 -0.7891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 1.7483 -0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 -1.4560 0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -1.1224 1.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7412 0.8646 0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 0.0261 -1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3146 -0.2413 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 0.1206 0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4315 0.5790 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 1.6409 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 -0.7343 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 -1.2267 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 0.0984 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2297 1.5910 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 -1.8135 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 0.8235 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 -0.0732 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 2.3868 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 -0.5372 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -1.8012 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 -1.1322 -2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 1.9486 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -2.7863 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 0.4938 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 1.7761 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 -0.6514 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 19 2 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-hydroxypropanal
4.2 InChl
InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)
4.3 InChlKey
ILMNSCQOSGKTNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C(C=O)OC(CO)C=O)N
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