3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
5.1723 -1.1358 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 0.5867 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -1.3503 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -0.8712 0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1418 0.1072 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -0.6531 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 0.6842 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 0.8838 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 0.9909 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 1.5144 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 -0.0462 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 1.6142 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 0.0536 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -0.0382 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 -2.3404 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 -1.4220 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0163 1.0123 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 0.2052 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 -1.5036 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 -0.6220 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 0.8608 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 2.0008 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 2.0851 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -0.6825 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 2.2630 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -0.5161 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2585 0.1108 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 0.0861 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 -2.2634 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -3.3243 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 -2.2423 0.6079 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 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane
4.2 InChl
InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3
4.3 InChlKey
UEOWFGJMGUIGHC-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCC1=CC=C(C=C1)OCC2CO2
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
