3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
4.6854 -1.2281 -0.7543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 1.8106 0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 -1.2718 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 -0.5808 -1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 2.0937 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 1.9680 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 0.8657 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 1.0974 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 0.3695 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -0.3911 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 1.1134 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 -0.3511 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 0.3453 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 0.3930 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -0.3394 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -2.5188 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -3.3757 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 2.2470 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 2.9717 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.1223 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 2.8847 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9398 0.9922 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2690 0.7398 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 1.6945 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 -0.9238 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 1.3645 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -0.1837 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 -0.1622 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 0.4165 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -3.0307 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 -2.3332 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 -4.3392 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 -2.8684 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 -3.5529 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
4.2 InChl
InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3
4.3 InChlKey
XNKARWLGLZGMGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCOC1=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
