3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
1.4541 2.6393 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 2.6593 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 0.2002 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 -2.8302 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 1.3183 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 1.4117 0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 0.0112 0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 0.1230 -0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 -1.8657 -0.8482 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -0.2736 0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -2.4611 0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 -2.1550 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 -2.1825 1.5189 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -4.0032 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 0.0352 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 2.5781 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 0.1238 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 2.6094 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 3.8049 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 3.8112 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -0.6401 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 -0.7514 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 1.2522 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 1.3595 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 -0.4732 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -2.0705 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 -1.5804 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 -2.6504 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 3.4157 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 2.5092 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 3.4798 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 2.5575 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 4.6995 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 3.7856 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 4.7161 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 3.7824 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 2.1354 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 2.2501 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -2.3468 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 -3.4567 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -1.6343 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 -3.1907 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -4.6584 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7277 -4.3876 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 21 1 0 0 0 0
8 24 2 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
9 39 1 0 0 0 0
10 17 1 0 0 0 0
10 27 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 40 1 0 0 0 0
12 22 1 0 0 0 0
12 28 2 0 0 0 0
13 27 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 28 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 2 0 0 0 0
15 25 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[2-[(2-amino-6-oxo-1H-purin-7-yl)methoxy]ethoxymethyl]-1H-purin-6-one
4.2 InChl
InChI=1S/C14H16N10O4/c15-13-19-9-8(12(26)22-13)23(4-18-9)5-27-1-2-28-6-24-3-17-7-10(24)20-14(16)21-11(7)25/h3-4H,1-2,5-6H2,(H3,15,19,22,26)(H3,16,20,21,25)
4.3 InChlKey
ZKDRLENQIACTMV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=NC2=C(N1COCCOCN3C=NC4=C3C(=O)NC(=N4)N)N=C(NC2=O)N
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
