3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-4.7035 1.1807 -0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 2.0015 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -0.8923 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 0.4067 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 -0.7608 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 -0.5181 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -0.3878 -0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0878 0.2508 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -0.3328 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -1.0694 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 -0.2108 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 -0.9474 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 -1.2981 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 1.5257 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 1.0522 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 -1.1818 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -1.7146 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 1.2202 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3291 0.6991 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 -0.6571 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 -0.0077 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 -0.5711 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 -0.0894 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.4027 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 0.1246 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 -1.1907 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -2.3349 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 -0.9796 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -1.2872 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 2.3630 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6109 1.7923 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 1.3922 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 2.1076 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-butylphenyl)propanoic acid
4.2 InChl
InChI=1S/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
4.3 InChlKey
FEFPDZIYEWFQFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC=C(C=C1)C(C)C(=O)O
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
