3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-2.2057 -0.2618 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 0.9133 -1.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -0.0952 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 -1.7899 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 1.6633 0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 0.8401 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 -1.4288 -0.6159 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 0.6303 0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9966 1.2238 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 0.2673 -0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4714 -0.1678 0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1915 -1.5019 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 0.4077 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -1.4201 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 -0.6574 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 -0.4067 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 1.7837 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 1.4108 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 2.2242 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 1.3381 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -0.5763 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 0.5898 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -2.3008 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -1.7827 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 -1.4628 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 -2.0656 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 1.6479 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 2.7698 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -1.2215 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -2.3597 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 27 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol
4.2 InChl
InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5-,6+,7-/m1/s1
4.3 InChlKey
FFHPXOJTVQDVMO-DSYKOEDSSA-N
4.4 Canonical SMILES
CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O
4.5 lsomeric SMILES
C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O
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