3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.5983 -0.1037 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 2.9487 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 1.9104 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 3.3763 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 0.6836 -0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0245 2.1822 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6373 0.2866 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 0.3374 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 -0.1300 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 2.5840 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -1.3133 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -0.0286 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 -0.4961 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -0.4454 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 -1.3722 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 -2.4880 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 -2.6060 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -3.7218 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 -3.7808 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 2.1769 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 0.5005 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 2.4531 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 0.6591 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 -0.1630 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 0.0108 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -0.8172 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 3.8808 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 -0.7297 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 -0.4668 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 -2.4500 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 -2.6517 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8093 -4.6365 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 -4.7413 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 1.5813 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 1.8831 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 3.2359 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 13 2 0 0 0 0
9 24 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 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 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S)-2-hydroxy-3-phenoxy-3-phenylpropanoate
4.2 InChl
InChI=1S/C16H16O4/c1-19-16(18)14(17)15(12-8-4-2-5-9-12)20-13-10-6-3-7-11-13/h2-11,14-15,17H,1H3/t14-,15-/m0/s1
4.3 InChlKey
FAZZQEIHRUNSEE-GJZGRUSLSA-N
4.4 Canonical SMILES
COC(=O)[C@H]([C@H](C1=CC=CC=C1)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
