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
2.2273 -1.5351 1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3432 -0.4377 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 3.5373 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 -0.1722 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 1.5198 -0.6966 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 2.0040 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -0.8781 -0.9619 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -1.6212 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -3.1538 -1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 1.9524 -0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7669 0.7942 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 1.7373 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -0.5727 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 3.2947 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 0.3357 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 2.4938 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7665 0.6657 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 -2.0126 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 -1.4637 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 -0.3716 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -1.8480 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -3.0185 2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -1.2497 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 2.0155 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 1.0358 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 0.7380 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 2.6105 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 0.8735 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 -0.8898 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 3.2913 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 4.1192 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 3.5381 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 4.3925 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -1.1967 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -2.5054 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -2.4423 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -1.4294 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8276 -2.4284 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 -3.8492 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 -2.5560 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 -3.4180 3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 -0.2692 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6770 -1.2677 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -2.0228 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 -3.8952 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -3.4158 -1.4484 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-[(2S)-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-/m0/s1
4.3 InChlKey
IDFDGVJRIDONQK-VIFPVBQESA-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
