3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
7.3931 1.7264 -0.8085 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 -0.1798 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 0.0694 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -0.7589 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -1.9344 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 -0.0100 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3695 0.9159 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 0.7315 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 0.4553 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6486 0.1814 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 -0.5703 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 -0.9456 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 -0.1905 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 0.0861 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 -0.3531 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 1.1573 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 -0.7355 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 -2.3894 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 0.9945 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 1.7497 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0713 -0.4648 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2854 -0.8446 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4718 1.3374 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2282 1.7556 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7150 1.5495 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9222 1.1501 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 1.2667 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 0.8957 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8370 -0.6477 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5038 0.8628 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5910 -0.2226 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 -1.3726 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 -1.0190 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 0.8615 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 0.5232 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 -0.9400 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 1.7738 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 -2.9529 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -2.5086 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0923 -2.8380 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 2.7993 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 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
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 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-(4-chloro-2-methylphenoxy)acetate
4.2 InChl
InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3
4.3 InChlKey
WKGKFWXGAHXMCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCCOC(=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
