3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
4.5935 1.1535 1.9087 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 -3.5179 -0.6924 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 0.3743 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 1.6176 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1484 1.4067 0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 2.3898 -1.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 -1.4958 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 0.0199 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6309 -1.9496 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 1.7828 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 1.2419 0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3764 2.0979 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 -3.4653 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 1.8302 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 1.9484 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.2643 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 0.0225 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -0.6638 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 -1.1476 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 -1.8339 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 -2.0758 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 -1.8558 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -1.9429 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 0.3882 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 0.4781 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4247 -1.5733 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8076 -1.5299 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 2.1689 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 2.2463 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 0.1822 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 1.5959 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 3.1802 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 -3.8734 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7055 -3.7681 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -3.9137 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 3.0166 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 1.8510 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3038 1.5390 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 -0.4863 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 -1.3373 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 -2.5467 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butoxyethyl 2-(2,4-dichlorophenoxy)propanoate
4.2 InChl
InChI=1S/C15H20Cl2O4/c1-3-4-7-19-8-9-20-15(18)11(2)21-14-6-5-12(16)10-13(14)17/h5-6,10-11H,3-4,7-9H2,1-2H3
4.3 InChlKey
NCMJQZVNCFTQPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCCOC(=O)C(C)OC1=C(C=C(C=C1)Cl)Cl
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
