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
3.2554 -2.9373 0.0709 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 2.8605 -0.3653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1761 0.3388 -1.5470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 0.0991 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 -0.4157 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -1.6096 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8601 0.2951 -0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1735 -0.5152 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 1.7037 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 0.1642 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -0.5380 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6250 -0.6397 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 1.7302 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7766 0.0416 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 -0.5489 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 0.2493 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -0.2471 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 -1.3343 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 1.0409 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 1.2415 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 -1.1336 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6415 0.1543 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 0.4539 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 -0.7175 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -1.4944 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 2.3104 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 2.2154 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 0.3297 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5242 1.1487 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 -0.6879 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -1.5240 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9164 -0.8128 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4560 -1.6247 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 2.7661 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 1.2884 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 1.2013 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9999 1.0138 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5351 0.1994 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6788 -0.5754 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 0.3369 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 1.2375 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 1.8864 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 -1.9830 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 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 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 2-(2,4,5-trichlorophenoxy)acetate
4.2 InChl
InChI=1S/C16H21Cl3O3/c1-3-5-6-11(4-2)9-22-16(20)10-21-15-8-13(18)12(17)7-14(15)19/h7-8,11H,3-6,9-10H2,1-2H3
4.3 InChlKey
MNELUOHPQMJXGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)COC1=CC(=C(C=C1Cl)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
