3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.2922 -0.5587 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 2.2363 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 2.0219 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 -2.7299 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -0.2026 -0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -1.7718 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 1.6799 -0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 1.0507 -0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4059 -1.1632 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 0.9400 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3868 0.4136 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5173 0.9056 0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5991 -0.3708 -0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9307 -1.6012 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 0.4027 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -1.5083 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 -0.5863 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -0.2241 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 1.9107 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 -0.8447 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 0.2751 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 1.1991 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 0.9418 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3080 -0.2818 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -1.4983 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 -1.7945 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 2.8289 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7392 1.9440 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -2.2199 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 -2.8081 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 2.9223 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -2.1060 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 -0.5124 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0324 -0.0624 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3877 -1.7312 0.5869 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 27 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 30 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 20 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 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 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 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
19 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
4.3 InChlKey
VQAYFKKCNSOZKM-IOSLPCCCSA-N
4.4 Canonical SMILES
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O
4.5 lsomeric SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)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
