3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-3.7993 0.6402 -0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 0.5485 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 -1.4799 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 -1.0700 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -0.6375 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 0.0431 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -0.8436 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 -0.0400 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 -0.3875 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -0.4435 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 0.3602 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 0.1585 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1997 0.3833 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9740 1.6106 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 1.1576 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 -1.3845 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 -1.9648 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 0.9222 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 0.3323 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 -1.3098 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 0.1226 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -0.6029 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 0.8216 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -0.4710 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 0.1555 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0509 1.4485 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6895 2.4779 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7487 1.8617 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5616 0.4648 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 2.0988 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4752 1.4041 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(4-methoxyphenyl)propanoate
4.2 InChl
InChI=1S/C12H16O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3
4.3 InChlKey
BDSDTKZBFYSNLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=CC=C(C=C1)OC
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
