3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.9867 -1.7086 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5468 0.5259 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1895 -2.5809 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 1.7691 -1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 3.2712 -0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8003 -2.3953 -0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 0.0212 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 1.5623 0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 1.9028 -1.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 -0.2372 1.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -0.2288 2.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -1.1962 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3296 -0.8071 1.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9180 -0.9217 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3050 -1.7998 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3364 -1.5733 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 0.4060 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 0.9542 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 1.5571 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 2.2384 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 2.1296 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 1.3756 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0726 0.3474 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 1.6097 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 0.5410 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 -0.6094 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 0.7044 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 -1.5962 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 -0.2825 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 -1.4328 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8966 -3.5460 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -1.9487 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0954 -1.0505 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -1.7941 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 -0.0424 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3922 -2.8241 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3516 -1.6197 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 -0.6084 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 0.8918 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4891 1.1060 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 2.1376 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 3.1783 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 0.2998 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8622 -2.4136 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 2.5926 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 1.6183 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 -1.0843 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 0.1416 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 1.5681 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 -0.7483 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7552 1.5958 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 -2.4644 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3633 -0.1496 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6496 -4.2063 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9554 -4.1056 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2507 -3.2846 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 22 1 0 0 0 0
4 49 1 0 0 0 0
5 20 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 23 2 0 0 0 0
11 23 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 15 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 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2R)-2-hydroxy-3-(4-methoxyphenyl)propyl]purin-6-one
4.2 InChl
InChI=1S/C20H25N5O6/c1-30-13-4-2-11(3-5-13)6-12(27)8-24-19(29)17-18(23-20(24)21)25(10-22-17)16-7-14(28)15(9-26)31-16/h2-5,10,12,14-16,26-28H,6-9H2,1H3,(H2,21,23)/t12-,14+,15+,16+/m1/s1
4.3 InChlKey
NBRQKRZLYIEXSM-OEAJRASXSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C[C@H](CN2C(=O)C3=C(N=C2N)N(C=N3)[C@@H]4C[C@@H]([C@@H](O4)CO)O)O
4.5 lsomeric SMILES
-
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
