3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-3.5266 -3.6008 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -1.6383 0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 -1.4373 -0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 -1.6546 0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 1.0108 -0.5202 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 3.3183 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 2.0052 1.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 0.6508 2.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7208 0.1569 0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -0.8135 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -0.1620 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 -1.7281 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 -0.3157 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 -2.3946 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 -1.7313 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 3.5261 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 3.2237 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 0.7870 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 2.0442 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 3.4774 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -2.6048 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -0.8631 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7468 -0.7862 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -2.5836 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 3.2305 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 -1.6773 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 -0.6900 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0832 -0.2576 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4613 1.5077 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -0.9935 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 -2.7140 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 -2.0288 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 2.9408 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 4.5784 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 2.1811 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 3.8433 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 4.0984 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 4.5106 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 2.8205 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 -3.3112 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6275 -0.1549 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 -0.6596 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 -1.8179 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -3.2593 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 2.2068 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 3.3818 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7046 3.9163 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 -0.9042 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 0.3120 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2160 -0.1182 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 1.4930 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 -1.2407 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2372 -0.3086 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8160 0.4398 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 1.8810 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 2.2111 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 1.5580 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 11 2 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 18 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 23 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 22 1 0 0 0 0
10 26 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]pyridin-3-yl]methyl]-7H-purin-8-one
4.2 InChl
InChI=1S/C19H28N8O2/c1-4-5-8-21-18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-6-7-14(22-11-13)29-10-9-26(2)3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,28)(H3,20,21,24,25)
4.3 InChlKey
SSZHESNDOMBSRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CN=C(C=C3)OCCN(C)C)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
