3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-2.1526 2.2985 1.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.7147 -1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 1.5884 1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 1.7396 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8566 2.1124 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 0.2773 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.2923 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -0.5211 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 1.4540 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 -1.6600 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -1.8887 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -2.4581 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 0.0694 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 -1.2037 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 0.7317 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -1.8477 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 0.0877 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 -1.2021 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 2.2558 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 1.8234 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 3.1944 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5567 0.3177 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -0.1025 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -2.1036 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 -2.5107 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 3.2575 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -3.5231 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 -1.7068 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 1.7352 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -2.8520 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 0.5903 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 -1.7035 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 26 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenyl (3S)-3-hydroxy-3-phenylpropanoate
4.2 InChl
InChI=1S/C15H14O3/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m0/s1
4.3 InChlKey
JBYRIOSEKUJPBN-AWEZNQCLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)[C@H](CC(=O)OC2=CC=CC=C2)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
