3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
3.2765 -1.6346 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 -0.0792 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 -0.5644 -1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 0.6614 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 0.1139 0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4076 -0.0542 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 -0.3628 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 -0.5306 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 0.7328 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 -0.9976 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 0.5762 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.1541 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 1.7647 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0792 0.2247 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 1.5212 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 -0.2174 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2717 1.0262 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -0.6049 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 1.4715 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 -1.6178 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 1.1919 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1974 -1.8881 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 1.3922 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 2.1771 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 2.5945 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 1.0648 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 -0.1560 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 -0.5691 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 1.8169 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 2.2751 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 1.5532 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 -0.2908 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 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
2-[4-(2-methylpropanoyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
4.3 InChlKey
RCINGEKPKJQCMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)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
