3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.6199 1.5080 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -2.2130 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 1.0234 -1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 -4.2366 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 1.2507 0.9952 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 2.8415 0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 -0.6281 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6446 0.0376 -1.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 -2.1611 -1.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -0.0710 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 0.6695 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 0.6147 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 0.1254 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -1.5697 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 0.6519 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 2.5583 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 1.6591 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 1.3142 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 1.8187 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 -3.5568 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6678 -0.8412 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 3.3015 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -4.0969 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 0.3875 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 0.2664 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 1.7256 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -0.4176 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 1.1117 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 -0.4116 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 -0.2638 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.7229 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -2.0285 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 3.2592 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 2.0086 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 3.6459 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 3.8052 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6501 3.5412 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -3.9339 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 -3.6114 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -5.1722 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -2.8640 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 -2.3846 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 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 2 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 21 2 0 0 0 0
9 21 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 12 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
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
4.2 InChl
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
4.3 InChlKey
GGXKWVWZWMLJEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C
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
