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
3.3837 1.6916 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 -0.8502 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 -1.8177 -0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -0.6750 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 0.4013 -0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3445 0.4258 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 0.4652 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1455 -0.6007 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -2.0922 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 0.4858 0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8348 0.6062 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 0.2650 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 0.6258 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 0.2847 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 1.6294 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 -0.8450 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 -0.4882 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 0.2365 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 -0.7587 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 0.3742 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6551 -1.3637 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 -2.3407 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 -2.8293 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 -2.2103 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 0.6199 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 0.7405 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 0.1229 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 0.7691 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 0.1583 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 2.3661 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 1.4791 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 2.5928 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 1.6986 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3048 -1.7107 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 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 8 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 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 10 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
4.3 InChlKey
RMOQYHYFRKTDRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(C1=CC=C(C=C1)C(C)C(=O)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
