3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-2.2466 1.0649 1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1353 0.7556 0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 1.4069 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -0.7825 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 -0.3717 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -0.7624 0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6875 0.9658 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -1.3363 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 -1.6241 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 1.3458 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -0.9564 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 0.6740 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 0.3848 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 2.0145 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -2.7788 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 -1.7972 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -0.2093 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 -1.1539 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 -1.2936 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 -2.6746 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 -1.5591 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 2.3912 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -1.6971 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 2.8225 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 1.6962 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 2.4759 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 -2.9225 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 -3.1973 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 -3.3709 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 1.9905 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 1.7182 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid
4.2 InChl
InChI=1S/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m0/s1
4.3 InChlKey
LPPITBJXYYCDEQ-VIFPVBQESA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC(C)C(=O)O)C)O
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C[C@H](C)C(=O)O)C)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
