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
-4.5606 -0.7716 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -1.7809 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 0.3253 -0.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6958 0.3781 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -1.0208 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 0.4742 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 1.4834 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 0.5251 -0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0837 0.5758 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 0.2269 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 0.6244 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 0.2754 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -2.1995 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 1.6783 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -0.7942 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 0.4639 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -1.2230 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -0.9640 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 1.3934 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 1.5117 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 2.4465 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 0.6691 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.6935 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 0.0720 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 0.7798 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 0.1572 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -3.1124 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 -2.3733 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -2.0329 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 1.5214 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 2.6334 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 1.7699 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 -1.6252 0.2707 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 7 1 0 0 0 0
3 16 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 15 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-butan-2-ylphenyl)propanoic acid
4.2 InChl
InChI=1S/C13H18O2/c1-4-9(2)11-5-7-12(8-6-11)10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)
4.3 InChlKey
OWMZINYEXURWLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C1=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
