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
2.3839 0.0880 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 -2.6997 -0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 1.3225 1.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 2.0875 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 0.2546 0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0256 2.1182 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 -1.2761 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 -0.1613 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 -2.4335 0.7599 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 -0.6582 0.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7961 -1.3244 -0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0758 -0.5791 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -0.1840 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4673 1.0346 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -0.0664 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 1.5794 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 1.0946 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 1.1017 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -1.2986 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 -1.3765 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 -1.2871 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -1.1746 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 0.3153 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 -1.0257 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9397 1.9125 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 0.8571 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 2.0958 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 -3.1306 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4319 2.1053 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -0.2678 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -3.2994 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 -2.4414 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 18 2 0 0 0 0
5 10 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 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
9 19 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 20 1 0 0 0 0
11 12 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
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
4.2 InChl
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1
4.3 InChlKey
OROIAVZITJBGSM-OBXARNEKSA-N
4.4 Canonical SMILES
C1C(OC(C1O)N2C=NC3=C2N=C(NC3=O)N)CO
4.5 lsomeric SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)CO
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
