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
-2.6873 1.7090 1.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0560 -0.9190 -2.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 -1.9955 1.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 1.2815 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 1.7577 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -1.1389 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -1.9238 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -0.4318 0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 1.5036 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8281 0.7876 0.8690 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5623 0.9807 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -0.2453 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -0.1329 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 0.0835 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 -1.2306 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 2.2565 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 0.4005 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -0.6605 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 -2.0823 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 2.5942 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 0.3243 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 0.6403 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 1.7622 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -1.9181 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -0.7125 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 3.3069 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 2.3856 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 -0.5967 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2457 -2.6137 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 -3.1065 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 0.5099 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 -1.2196 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
5 17 1 0 0 0 0
6 14 2 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
14 17 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentene-1,3-diol
4.2 InChl
InChI=1S/C11H13N5O3/c12-10-8-11(14-3-13-10)16(4-15-8)6-1-7(18)5(2-17)9(6)19/h3-4,6,9,17-19H,1-2H2,(H2,12,13,14)/t6-,9-/m0/s1
4.3 InChlKey
OLQGNBWDUALSOQ-RCOVLWMOSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H](C(=C1O)CO)O)N2C=NC3=C(N=CN=C32)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
