3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-2.3929 -0.3089 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 2.2646 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 -2.4487 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -0.0793 0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -1.7181 -0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 1.7976 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 1.0944 0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -1.1780 -0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 0.5818 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5605 1.0435 -0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0934 1.0279 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -0.1243 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0769 -1.4240 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 0.5038 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 -1.4155 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.5278 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 -0.1948 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 1.9971 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 -0.8912 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 1.4278 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2266 0.9824 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 0.2930 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 1.9969 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 0.0893 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -1.7252 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0475 -1.3292 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -2.1187 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 2.2716 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -3.2661 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 3.0191 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -2.1304 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 -1.8096 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0264 -0.4831 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 -0.1790 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 13 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 15 1 0 0 0 0
5 15 2 0 0 0 0
5 16 1 0 0 0 0
6 14 2 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
18 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
4.2 InChl
InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1
4.3 InChlKey
DYSDOYRQWBDGQQ-XLPZGREQSA-N
4.4 Canonical SMILES
CNC1=C2C(=NC=N1)N(C=N2)C3CC(C(O3)CO)O
4.5 lsomeric SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)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
