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
0.4827 1.9238 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 2.4445 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 0.3678 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 -2.2407 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -2.7813 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -1.3410 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 -0.4343 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 0.8854 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 1.1549 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 -1.4844 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 0.1048 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -1.2147 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -0.7189 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -0.3155 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -0.6697 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 -0.2359 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 2.3828 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 3.0848 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 0.4609 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 -2.6931 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 0.9376 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -0.9928 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 1.3543 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4184 -0.5763 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 0.5972 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 -1.2961 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 0.2284 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 -2.8338 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 3.1784 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 1.5762 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 2.7915 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 4.1038 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 2.5562 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 3.1346 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 0.6742 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 1.2747 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 -0.4846 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 -1.8878 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -3.0654 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -3.5123 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 1.5755 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 -1.9120 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1520 2.2722 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3304 -1.1658 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2327 0.9224 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
16 21 2 0 0 0 0
16 22 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
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
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 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
(E)-3-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-1-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C19H20O6/c1-22-16-13(10-11-14(20)12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-11,21H,1-4H3/b11-10+
4.3 InChlKey
WKHFCYYMOLJMDZ-ZHACJKMWSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1C=CC(=O)C2=CC=CC=C2)O)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C(=C(C(=C1/C=C/C(=O)C2=CC=CC=C2)O)OC)OC)OC
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
