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
4.1362 -0.9141 1.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 2.0054 -1.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 1.6634 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 -0.2774 -0.4329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2844 -0.9533 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.3587 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -0.9874 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2103 -1.0411 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 1.2141 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 -0.4316 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 -0.4936 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0950 0.5961 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -1.0761 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3433 1.1029 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 -0.5690 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 0.5206 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -0.3767 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 -0.8535 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 -2.0269 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 -0.4713 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0963 0.7170 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -2.0506 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -2.1238 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -0.9136 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 0.6001 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 -1.0141 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 -0.4627 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9682 -1.4020 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 1.0596 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -1.9240 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 2.9580 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 1.9516 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 -1.0219 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 0.9155 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 28 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 7 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
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-hydroxyethyl)-5-phenylpentanoic acid
4.2 InChl
InChI=1S/C13H18O3/c1-10(14)12(13(15)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16)
4.3 InChlKey
LXZZBKVFUSJZKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(CCCC1=CC=CC=C1)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
