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
-3.5307 0.2785 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 0.5805 -0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -0.3658 1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 -0.1661 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 0.0151 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 0.1720 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 -1.0355 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8126 1.2560 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 -0.8454 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 -2.3729 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 1.4459 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 -0.0131 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 0.3953 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 0.1499 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7429 0.5054 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -1.1805 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 0.4820 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 1.2172 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -0.4666 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 2.0840 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 -1.6576 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 -2.8423 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 -2.2958 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -3.0547 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 2.4174 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1304 -0.8823 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 0.8274 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5293 1.5293 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -0.1523 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8124 0.4175 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 1.4962 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 12 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 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(4-hydroxy-2-methylphenyl)propanoate
4.2 InChl
InChI=1S/C12H16O3/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8,13H,3,5,7H2,1-2H3
4.3 InChlKey
AMBQJPDLWOQQDI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=C(C=C(C=C1)O)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
