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
2.0527 0.5039 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 -2.2614 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -2.1205 0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 2.6074 0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 0.2761 0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 1.8992 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 -1.5476 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.8298 0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6687 1.4060 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7225 -0.9879 -0.8291 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0821 -0.4114 0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1897 -1.0177 -0.4499 C 1 0 1 0 0 0 0 0 0 0 0 0
3.3374 0.2629 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6913 1.4732 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 -0.2824 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 1.5869 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 0.7402 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 0.4301 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 -1.7271 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -0.3145 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 -1.1773 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 -1.0954 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 0.1603 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 1.6825 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 1.3253 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 -2.5979 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 -2.0771 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 2.2646 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 3.3648 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -2.7254 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 2.3469 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6482 1.1560 -0.4341 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 12 13
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)(413C)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/i6+1
4.3 InChlKey
OIRDTQYFTABQOQ-JUUGEQNTSA-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)[C@H]3[C@@H]([13C@@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
