3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
2.2852 0.9752 -0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -0.8774 0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 0.3200 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 -2.7646 -2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 0.6838 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -1.4942 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4793 -0.5566 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 0.1311 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -0.8193 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -2.0371 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 2.2101 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 -0.4096 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 3.0393 -1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 -1.5409 2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 0.9839 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 2.1564 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -2.3469 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 -1.1378 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 0.1856 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 0.7386 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9136 -0.5327 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -1.5422 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -2.7156 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 -1.2259 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 2.0566 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 2.7534 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 -0.0678 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 0.4270 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 -3.0904 -3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 4.0038 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 2.5116 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6182 3.2167 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -1.2152 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -1.9054 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 -2.3890 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 2.8477 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2758 2.6819 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 1.8104 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 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 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-4,4-diethoxy-2-(hydroxymethyl)butyl] acetate
4.2 InChl
InChI=1S/C11H22O5/c1-4-14-11(15-5-2)6-10(7-12)8-16-9(3)13/h10-12H,4-8H2,1-3H3/t10-/m1/s1
4.3 InChlKey
UFSFOZXONNJSBH-SNVBAGLBSA-N
4.4 Canonical SMILES
CCOC(CC(CO)COC(=O)C)OCC
4.5 lsomeric SMILES
CCOC(C[C@H](CO)COC(=O)C)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
