3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
2.7311 -1.3622 -1.9351 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2431 1.4596 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9448 -0.6741 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 0.5398 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 1.4479 -1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -2.2268 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -0.4168 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 -0.5893 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 -0.3150 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 0.3681 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -1.0912 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 0.0453 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 0.8412 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 1.0026 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 -0.7906 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 -0.9295 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 -0.2015 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 -0.3536 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 0.7497 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 0.8633 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 1.3387 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 -2.7428 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7620 2.2576 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 -1.7649 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4520 2.5445 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 -0.0789 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 1.6098 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 -1.6191 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -1.9317 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 0.6484 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 1.1399 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6842 2.1646 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.1224 3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 -3.2118 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 -2.8566 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 -3.2474 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 3.1064 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7150 2.6728 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9793 1.6542 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 -1.4872 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 -2.6608 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8246 -2.0106 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7317 3.3666 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 2.2312 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4149 2.8953 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 3 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3
4.3 InChlKey
CEBBHGDAHZDJTP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)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
