3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
3.4557 2.1859 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 -0.3848 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 0.1042 -0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -2.3146 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 2.3082 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 0.2294 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 0.4749 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 -1.0605 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 1.0105 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 1.3174 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -1.2624 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 1.1156 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -0.1744 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -2.2147 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 1.2528 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 -3.3334 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3853 0.1759 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 3.4704 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8102 -1.7335 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 -1.1668 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 1.2065 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -0.4150 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 1.9619 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 0.3264 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 2.2965 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 -2.2859 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 -3.5338 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 -3.0423 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -4.2293 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 0.4278 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8364 0.9488 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 4.2027 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 3.5491 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 3.7338 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 -2.1631 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 -2.3495 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8827 -1.7145 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 -1.4410 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 -1.9534 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0901 -1.1479 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 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 10 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 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
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(2-acetyl-4,5-dimethoxyphenyl)propanoate
4.2 InChl
InChI=1S/C15H20O5/c1-5-20-15(17)7-6-11-8-13(18-3)14(19-4)9-12(11)10(2)16/h8-9H,5-7H2,1-4H3
4.3 InChlKey
YLZYKBFRODAJLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=CC(=C(C=C1C(=O)C)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
