3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.6594 0.7287 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 -2.7497 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 -1.7748 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 2.8859 0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 2.9765 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -0.1555 2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 0.7711 -2.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 -2.8807 -0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6371 0.5456 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 -0.5786 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 0.6254 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 -0.4164 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -0.1646 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4135 -1.6359 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -1.7956 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 -0.6239 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 1.7943 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 1.7533 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 0.1882 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 -0.2785 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 0.5464 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 -0.0402 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 0.4264 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 0.3124 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 -3.4166 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -2.5556 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 3.1914 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7607 -1.4378 2.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 2.1622 -2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0692 1.5966 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 0.2793 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 -0.5418 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8992 0.5199 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 3.6810 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -4.3065 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 -3.7515 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 -2.8051 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 -2.7066 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4767 -3.5312 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9388 -2.0672 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 3.2941 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9182 2.4143 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 4.1417 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 -1.7509 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 -1.3657 3.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9576 -2.1790 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 2.6954 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 2.5911 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9719 2.2748 -3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3752 1.1875 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 2.3639 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 2.0693 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
8 15 2 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H22O9/c1-24-11-9-12(25-2)16(22)20-15(11)17(23)21(29-6)18(30-20)10-7-13(26-3)19(28-5)14(8-10)27-4/h7-9,22H,1-6H3
4.3 InChlKey
VZZSHWGQMLXLPF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)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
