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
-4.4457 -1.0032 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -1.9114 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.4411 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 0.8194 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 0.7393 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 0.5935 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5728 0.5152 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6076 -0.7760 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 -1.6299 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 0.2281 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 1.1791 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5135 0.1549 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 1.1057 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 1.3495 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 -0.9233 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 -0.2527 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 1.0242 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 1.6907 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 0.8896 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -1.1167 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 0.0879 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -1.5849 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 -2.4813 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 -1.9688 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 -1.3895 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -0.1099 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 1.5855 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 -0.2449 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 1.4534 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 2.3792 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 0.9294 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 1.3896 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -1.9305 0.3782 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 8 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 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
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
4.3 InChlKey
HEFNNWSXXWATRW-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
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
