3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
2.7744 2.1017 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -0.4160 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -2.4517 -0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 1.5057 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 0.6542 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 0.0601 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 0.2539 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2672 -1.2033 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 1.1679 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 0.8230 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -1.3587 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 1.0125 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -0.2509 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 -2.3771 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 0.9663 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -3.5485 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 3.3567 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2802 -0.2957 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 0.9418 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -0.6683 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 2.1250 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 0.1617 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 1.8118 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 -2.3399 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -3.8011 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 -3.2850 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 -4.4036 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 4.1096 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 3.3652 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 3.6496 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 -0.4445 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 0.7016 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 -1.0600 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5780 1.6043 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-acetyl-4,5-dimethoxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C13H16O5/c1-8(14)10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
4.3 InChlKey
PSICNEBEWCGDIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1CCC(=O)O)OC)OC
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
