3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
0.5358 -1.7497 -0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4269 1.2450 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 2.4287 0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0223 -0.8386 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -2.3661 1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 0.4744 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.3801 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5955 0.5021 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -0.0542 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 1.4785 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 -0.4633 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 1.4895 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -0.4524 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 0.5240 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 1.6970 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -2.6422 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 3.1456 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -4.0382 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.5050 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 0.0854 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -0.1919 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -1.2307 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 2.2441 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 -1.2044 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 0.5323 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 1.0855 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 1.6046 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 3.0168 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 3.7670 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 3.2568 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 3.5247 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -4.1402 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 -4.7443 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -4.2688 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 9 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R)-2-acetyloxy-3-(2-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C13H16O5/c1-3-17-13(16)12(18-9(2)14)8-10-6-4-5-7-11(10)15/h4-7,12,15H,3,8H2,1-2H3/t12-/m1/s1
4.3 InChlKey
VVQVEFPDYMABLQ-GFCCVEGCSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=CC=C1O)OC(=O)C
4.5 lsomeric SMILES
CCOC(=O)[C@@H](CC1=CC=CC=C1O)OC(=O)C
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
