3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
7.3360 -1.6674 0.9637 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -0.0196 -0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 0.7321 -0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 1.9859 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 -0.3432 0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9205 0.3791 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 -1.1129 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1091 -0.5614 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 0.6598 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3762 0.1673 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2128 -0.2601 -2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5671 -0.7576 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 0.7694 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -0.0948 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 0.1842 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 0.9831 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 -1.1872 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 0.4108 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 2.4525 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -1.7595 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -0.9605 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 -1.0991 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 1.1614 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 0.8930 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5446 -1.9158 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 -1.6189 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 -1.3190 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 -1.0945 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 1.1754 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 1.4153 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 0.6933 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6428 0.9307 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 -0.8904 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1816 0.2221 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 0.5116 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4417 -0.1865 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3498 -1.5141 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8232 -1.2711 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -0.7933 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -0.6237 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 -1.8404 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4242 1.0318 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 2.9269 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 2.6453 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 2.9365 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9797 -2.8285 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate
4.2 InChl
InChI=1S/C17H25ClO3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3/h8-10,14H,4-7,11-12H2,1-3H3
4.3 InChlKey
IDGRPSMONFWWEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)C
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
