3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
1.4590 -1.6530 0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 -0.3105 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -0.2705 0.7686 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2808 -0.1285 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 0.3570 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 0.9881 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 -1.1121 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 1.1213 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -0.9788 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 1.8492 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 0.1379 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 0.1941 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 1.7611 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -1.9852 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 1.9906 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -1.7428 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 2.0907 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 2.3513 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 2.2041 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 0.2419 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -1.7100 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 21 1 0 0 0 0
2 5 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-hydroxy-1-phenylpropan-2-one
4.2 InChl
InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1
4.3 InChlKey
ZBFFNPODXBJBPW-VIFPVBQESA-N
4.4 Canonical SMILES
CC(=O)C(C1=CC=CC=C1)O
4.5 lsomeric SMILES
CC(=O)[C@@H](C1=CC=CC=C1)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