3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-2.0255 -0.3747 0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 3.7878 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 -2.1211 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 1.5086 -0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3767 1.2992 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 0.2049 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6837 2.5486 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 0.3354 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -1.0137 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 0.8173 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 -1.9042 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 -0.0731 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -1.4338 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -1.5445 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 -2.0367 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 1.9013 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 0.9524 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 2.2597 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 0.4273 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 -0.5097 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 2.7187 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 2.2308 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -1.3924 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 1.8748 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 4.0754 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -2.9633 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 0.2930 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 -2.1269 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 -1.2987 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -2.2278 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 -2.9716 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 25 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-benzyl-3-hydroxypropyl) acetate
4.2 InChl
InChI=1S/C12H16O3/c1-10(14)15-9-12(8-13)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
4.3 InChlKey
CBYFARAUSMBSDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC(CC1=CC=CC=C1)CO
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
