3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
2.8438 -0.1771 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 1.9522 1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 2.1918 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 -1.2719 -0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 -0.0542 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6255 -0.5172 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 -0.5841 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -0.4489 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 1.4673 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -1.5502 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7565 0.7136 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -1.4872 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 0.7765 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5677 -0.3240 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 -0.5934 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 -0.0932 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 -0.4252 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -1.5547 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 0.0695 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -0.2063 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -1.6801 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -2.4595 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 1.5757 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 -2.3437 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 1.6822 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -0.2749 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 2.9324 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -0.4963 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.9994 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -0.4290 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 9 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(acetyloxymethyl)-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C12H14O4/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
4.3 InChlKey
XMLOIFZEDYSEGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC(CC1=CC=CC=C1)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
