3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
4.0858 1.4108 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 -0.8282 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 -2.5853 1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8425 2.2638 0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 0.0474 -1.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 2.0395 -0.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -1.3515 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 -0.0374 0.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 -2.3544 1.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 -1.0086 -0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0018 0.2953 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -0.9812 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 0.1411 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -1.3891 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -0.1652 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 1.3887 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 1.0725 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 2.2850 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 -1.3844 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 1.2033 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 -1.2612 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 3.5924 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8981 -2.3931 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -1.8240 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.6615 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 1.0679 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 -0.7495 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -1.9475 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -0.2076 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -0.5990 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 -1.5694 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 1.8307 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 -2.7827 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 2.4883 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 1.8286 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9459 -0.5900 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -1.8825 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -0.0589 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5497 3.4223 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 4.0603 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 4.2878 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 -3.1874 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -1.9170 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7706 -2.8434 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -2.2751 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -3.2755 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 20 2 0 0 0 0
5 12 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 1 0 0 0 0
7 21 2 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
19 37 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 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(2R)-4,4-diethoxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
4.2 InChl
InChI=1S/C14H23N5O4/c1-3-22-10(23-4-2)5-9(7-20)6-19-8-16-11-12(19)17-14(15)18-13(11)21/h8-10,20H,3-7H2,1-2H3,(H3,15,17,18,21)/t9-/m1/s1
4.3 InChlKey
IDFDGVJRIDONQK-SECBINFHSA-N
4.4 Canonical SMILES
CCOC(CC(CN1C=NC2=C1N=C(NC2=O)N)CO)OCC
4.5 lsomeric SMILES
CCOC(C[C@H](CN1C=NC2=C1N=C(NC2=O)N)CO)OCC
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
