3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
3.8359 2.7401 0.7698 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9164 -3.0054 -0.5080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5952 -1.0234 1.4217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 0.0869 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 0.6905 -0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 2.0167 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2086 0.2319 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8222 -0.4221 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3732 -0.6765 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6982 0.5437 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 -0.1627 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4855 -1.8679 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7070 0.0691 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 0.7995 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 0.8215 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 -0.0725 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 0.2973 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.1519 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -0.9828 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 -1.4084 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6142 0.7263 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 -0.5539 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4238 0.6420 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1703 1.0921 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8176 -1.2494 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 -0.8537 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1595 -1.0600 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 1.3737 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9009 0.9742 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -0.6269 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 -0.9840 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5880 -1.5392 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3615 -2.4783 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6134 -2.5246 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9829 0.4601 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5109 -0.5912 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6485 0.9134 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 1.2325 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1750 1.6069 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 -0.8717 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -0.4876 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -1.6444 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1773 1.3944 1.6224 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 14 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 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 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 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 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
6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate
4.2 InChl
InChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3
4.3 InChlKey
LRDPQMJVRJVAOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCOC(=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
