3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 0 0 0 0 0 0999 V2000
-0.0007 0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 -0.3155 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 -0.3154 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.4217 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 -0.4210 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.4848 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 0.4853 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 0.4839 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 0.4837 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -0.4213 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9539 -0.4217 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -1.0682 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -1.0691 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 -1.0676 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -1.0686 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 1.1423 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 1.1213 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 1.1428 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 1.1216 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 1.0968 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7583 1.1438 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7537 1.0967 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7585 1.1435 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8783 0.1630 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9511 -1.0502 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 -1.0963 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8783 0.1625 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9509 -1.0507 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9457 -1.0966 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethoxy-2-(2-ethoxyethoxy)ethane
4.2 InChl
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3
4.3 InChlKey
RRQYJINTUHWNHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCOCCOCC
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
