3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
3.3161 -0.6363 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 1.4448 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4286 1.8460 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0141 -0.3823 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 -1.7853 0.4776 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -2.2798 1.0945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 0.3230 -0.6633 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -0.4451 0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 0.9246 -0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -1.9233 0.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0711 -2.6178 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 -0.5858 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4348 -2.0244 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5063 0.1121 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -0.7634 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 -2.6711 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 -1.0888 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -0.1953 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 1.1113 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 2.2099 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 0.2685 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 3.5847 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 -0.4175 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 1.6599 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8348 0.2875 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 2.3650 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8107 1.6789 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 -2.4710 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 -2.3573 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 -3.7076 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -0.0103 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 -2.5254 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 -2.1090 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 0.1185 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9525 -0.4017 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 -3.5790 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 2.0179 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -1.3702 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 4.0645 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 3.5233 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6466 4.1867 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6760 -1.5024 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 2.2316 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5845 3.4490 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7268 2.2401 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7292 0.2611 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 46 1 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 2 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,5R)-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C18H19N5O4/c1-11(24)26-8-14-5-6-15(27-14)23-10-21-16-17(19-9-20-18(16)23)22-12-3-2-4-13(25)7-12/h2-4,7,9-10,14-15,25H,5-6,8H2,1H3,(H,19,20,22)/t14-,15-/m1/s1
4.3 InChlKey
XSGYPRXHHAULBZ-HUUCEWRRSA-N
4.4 Canonical SMILES
CC(=O)OCC1CCC(O1)N2C=NC3=C(N=CN=C32)NC4=CC(=CC=C4)O
4.5 lsomeric SMILES
CC(=O)OC[C@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)NC4=CC(=CC=C4)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
