3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.9775 0.1218 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -0.4579 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -1.3326 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 2.8551 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -0.6875 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 -1.2933 0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -2.3050 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 1.0031 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 1.1692 -0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 3.0609 -0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 -1.1689 -0.9072 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6393 -1.1308 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6465 -0.4197 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1974 0.6148 0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9047 1.9814 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 -0.3093 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 -2.4742 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 -0.9566 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -0.1660 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 1.6635 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 0.2321 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -2.1967 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 -1.9170 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 0.0268 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 0.7204 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 1.9349 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 2.3980 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -0.4645 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3496 -0.8293 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4199 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 3.7189 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 3.4910 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 3.6117 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 0.9702 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3709 -0.3303 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 0.7265 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 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 15 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 20 2 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 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 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
4.3 InChlKey
IXOXBSCIXZEQEQ-UHTZMRCNSA-N
4.4 Canonical SMILES
COC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N
4.5 lsomeric SMILES
COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@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
