3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
3.6238 -2.6382 0.4053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3983 0.5883 -1.6821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 0.2166 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -0.0512 1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -1.2765 1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 0.2591 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8932 -0.5888 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 1.7357 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -0.0636 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 -0.4342 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3419 -0.9019 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1998 1.9500 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5223 -0.3710 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -0.3106 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 0.4860 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 0.0751 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 -1.0454 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 1.3540 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4115 -0.8872 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 1.5122 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8865 0.3917 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 0.2802 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 -1.6157 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 -0.6561 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 2.2287 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 2.2658 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 -0.0342 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3075 0.9639 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 -1.4753 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -0.4404 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1381 -1.9334 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6210 -0.9386 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 3.0223 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1722 1.4957 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 1.5419 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7798 0.6457 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2925 -0.3532 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4002 -1.0069 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 1.5241 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 0.4250 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 2.2369 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9968 -1.7603 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4965 2.5149 -0.7419 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 10 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 39 1 0 0 0 0
15 40 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 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 2-(2,4-dichlorophenoxy)acetate
4.2 InChl
InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3
4.3 InChlKey
QZSFJRIWRPJUOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)COC1=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
