3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-3.3650 0.2558 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -0.5020 1.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 -0.5054 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -0.4207 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -0.0499 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 0.7501 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3852 0.8282 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -1.5148 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 -0.1378 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.2650 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 -1.4365 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 2.0812 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.2280 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5895 0.6887 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 0.1011 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -1.5350 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 0.9906 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 -0.6783 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 1.6023 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.4308 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 -0.2158 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6167 -2.2874 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 2.7610 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 2.5903 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 1.8691 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 -0.7934 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8988 0.8954 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6519 0.6797 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 1.7024 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 0.0414 -2.1615 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 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(3-methylphenyl)propanoate
4.2 InChl
InChI=1S/C12H16O2/c1-3-14-12(13)8-7-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
4.3 InChlKey
PNUYNMNAQYRXAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=CC=CC(=C1)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
