3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-2.3197 -0.6637 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 -1.7696 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5396 -0.8100 -1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 2.3520 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -2.1402 -0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 -0.4888 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 2.4107 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 0.8443 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 -0.1885 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 -0.7503 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 1.3344 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -0.2699 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 0.7725 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 1.4430 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 0.8844 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 0.8469 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 1.3697 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0458 -0.4094 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 -0.8748 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 1.7129 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4328 -0.0462 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 1.2477 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 -0.0457 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 -3.0960 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7908 -0.2241 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -3.1768 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1798 -0.2645 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1483 1.1413 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3578 0.0068 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 2.2311 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -1.0907 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 2.7248 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 1.8984 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 2.5467 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 1.0382 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 -0.2746 3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -0.4521 3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 -3.3042 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 -3.2440 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -3.7934 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8245 0.8249 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5836 -0.7687 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 -0.3022 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -3.2544 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 -2.9933 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 -4.1226 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 0.8079 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -0.7676 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1893 -0.6794 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 14 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H22O7/c1-23-15-9-7-12(10-16(15)24-2)6-8-13(21)18-14(22)11-17(25-3)19(26-4)20(18)27-5/h6-11,22H,1-5H3/b8-6+
4.3 InChlKey
YYGVWBCOVUSNQT-SOFGYWHQSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)OC)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)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
