3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
1.9992 -0.5207 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 2.2652 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 2.1358 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -2.6027 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -0.2597 -0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 -1.8913 0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 1.5468 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 0.8114 -0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 -1.4239 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 0.9878 0.8514 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0566 0.4146 -0.3938 C 1 0 1 0 0 0 0 0 0 0 0 0
3.1731 1.0176 0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3038 -0.2639 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7049 -1.4667 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 0.2870 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -1.5693 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -0.7404 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6905 -0.4424 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 1.7147 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 0.3246 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 1.1853 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8650 1.0966 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9962 -0.1519 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 -1.6816 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -1.3058 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 2.1649 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 2.0983 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 -2.2407 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -3.3553 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 2.7078 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -2.3603 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6243 -1.1829 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 19 2 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
19 30 1 0 0 0 0
M ISO 1 11 13
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)(213C)oxolane-3,4-diol
4.2 InChl
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/i10+1
4.3 InChlKey
OIRDTQYFTABQOQ-OGIWRBOVSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
4.5 lsomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[13C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
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
