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
0.3194 1.0001 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 2.3259 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 2.7439 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9436 1.4032 0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4384 0.0156 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 1.2949 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.3626 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 1.8093 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 -0.7428 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -0.4763 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 0.6754 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8051 -0.8224 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -2.0254 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -1.7589 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 -2.5333 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 -0.1965 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -1.6943 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 -1.3813 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 1.4828 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 2.3283 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 1.2338 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -0.3548 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 0.1082 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 1.5944 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -1.0788 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 -2.6282 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 -2.1533 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -3.5315 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 0.0467 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 -2.6173 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 2.1620 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 -2.0604 0.7030 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 (2S)-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-/m0/s1
4.3 InChlKey
JFKWZVQEMSKSBU-AWEZNQCLSA-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
