3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
-0.5796 -0.3550 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9590 0.4668 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 0.2108 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 0.4864 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.3756 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 0.4029 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 -0.5467 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 -0.2897 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 1.1370 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 1.1307 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 -1.0299 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 -1.0156 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 1.0448 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 1.0533 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 -1.2168 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -1.1726 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 -0.8909 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 0.4049 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -0.9349 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 0.7318 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methoxyethoxy)ethanol
4.2 InChl
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3
4.3 InChlKey
SBASXUCJHJRPEV-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOCCO
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