3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
0.8618 -0.2097 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 0.1929 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 1.4859 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 1.1525 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 -0.5819 -0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9401 0.6666 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 -2.0514 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 1.1467 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -0.5515 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -0.1828 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 0.3895 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 -1.3086 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -0.8380 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 0.6899 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 1.3073 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 2.5541 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 1.8032 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 1.3307 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -0.4422 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 -2.1779 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -2.5021 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 -2.6277 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 2.1006 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 -0.9273 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 -1.2188 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -0.0608 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 0.7556 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -2.2647 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 -1.4277 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4731 0.4293 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 1.7465 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5988 0.5805 1.0854 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 5 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-ethoxyethoxy)ethylbenzene
4.2 InChl
InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
4.3 InChlKey
QQDGMPOYFGNLMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C)OCCC1=CC=CC=C1
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
