3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 26 0 1 0 0 0 0 0999 V2000
-1.2009 -1.3030 -0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 0.5481 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -1.4401 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -0.2339 0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4544 0.6387 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 -0.1294 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 0.5859 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 0.7721 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3204 -0.2488 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 -0.1001 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 0.9105 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -0.6708 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 1.0296 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 1.4987 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 1.4068 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 0.9962 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -0.9680 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 -0.5502 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 1.6038 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 1.1863 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 0.2055 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -1.9364 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -0.5089 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7452 -0.9143 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 0.4475 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6718 1.3416 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7137 1.7404 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-hydroxyhexanoate
4.2 InChl
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3
4.3 InChlKey
LYRIITRHDCNUHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CC(=O)OCC)O
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
