3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-3.4876 0.3626 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 1.1696 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 1.0452 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3011 -1.1270 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 -0.3298 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 1.3821 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 1.8273 -0.7304 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 -0.9665 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -1.7240 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -3.2010 1.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 1.2383 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 0.2148 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 0.2386 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 1.0799 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 1.6137 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7372 0.5472 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 0.2143 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -1.2790 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 0.5196 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 2.3230 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 -0.5088 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 -2.7122 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 -1.9277 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 2.2557 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -0.7908 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.4155 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 1.8710 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 0.1305 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 1.1350 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.6983 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1560 -0.2564 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4204 0.7529 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7327 1.4567 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 -1.0903 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 -0.6160 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 3.3467 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 -2.8673 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 -3.4029 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 -2.9744 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 -2.5223 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 -3.4446 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 -3.9356 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 21 2 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 20 2 0 0 0 0
8 17 1 0 0 0 0
8 23 2 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 40 1 0 0 0 0
10 23 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 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 21 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
4.2 InChl
InChI=1S/C13H19N5O5/c1-3-21-13(2)22-4-8(5-23-13)20-7-18-6-15-9-10(18)16-12(14)17-11(9)19/h6,8H,3-5,7H2,1-2H3,(H3,14,16,17,19)
4.3 InChlKey
XJDTZWMVNFGTBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1(OCC(CO1)OCN2C=NC3=C2N=C(NC3=O)N)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
