3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
3.4083 -0.5392 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7914 -1.0154 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 -1.9197 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 -0.4022 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.8306 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2982 0.7460 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -0.1672 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 -1.7021 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 0.5924 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 0.5099 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5242 0.2106 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 1.2063 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 0.1334 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 1.1290 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 1.3195 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4460 -0.9319 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 1.0194 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 1.7241 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6844 -1.0017 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 0.7283 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 -0.0484 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -1.9890 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 -2.5351 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -1.6231 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 0.9027 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -0.1467 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 1.6255 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 -0.2863 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 1.4913 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 -1.3143 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 2.3503 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 0.8797 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 1.3591 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 -1.9448 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 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 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
4.3 InChlKey
UJHKVYPPCJBOSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)CC(C)(C)O)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
