3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
-2.0134 1.6889 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -0.6330 0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 0.3947 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 -0.4409 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3920 -0.3760 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.6642 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 0.6037 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -1.6062 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -0.5618 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -1.6667 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 0.1227 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 0.2719 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 2.6368 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -1.0984 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 -1.3683 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 0.2864 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.5757 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -2.4731 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -2.5774 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 0.6257 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 -0.6963 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8769 0.9998 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 3.0695 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 2.1679 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 3.4381 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 -2.1226 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 -0.4398 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 -1.0912 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dimethoxyphenyl)propan-2-one
4.2 InChl
InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3
4.3 InChlKey
UMYZWICEDUEWIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1=CC(=C(C=C1)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
