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
-0.3045 -1.0521 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 -2.2294 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -2.7968 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -1.3556 -0.7473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3828 0.0467 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 -1.3879 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -0.4390 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 -1.8444 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 1.1223 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 0.2350 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 0.7397 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4470 -0.7305 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 2.4186 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 1.5312 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 2.6230 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 1.6269 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 0.1567 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6251 1.3354 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -1.4170 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -1.3391 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -2.4171 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 0.9741 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -0.5967 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 0.9794 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -1.6444 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 3.2688 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5140 1.6909 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 3.6323 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 2.5450 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -0.0698 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -3.0995 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 2.0264 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 31 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2R)-2-hydroxy-2-phenylacetate
4.2 InChl
InChI=1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2/t14-/m1/s1
4.3 InChlKey
JFKWZVQEMSKSBU-CQSZACIVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)[C@@H](C2=CC=CC=C2)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
