3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.9426 0.7439 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -2.5201 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 1.4446 2.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 -0.2158 -2.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 0.9182 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 2.5741 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -1.8790 0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 -2.8019 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -0.3102 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 -0.6193 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 0.0113 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 0.5681 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -1.5031 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -1.7372 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -0.2554 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 0.5827 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -0.7410 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 1.6437 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 0.8873 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3491 0.0490 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 0.6204 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 1.5262 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 0.3360 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 -3.3537 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 2.8688 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -1.5004 -2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 0.2763 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6871 2.3866 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -0.6900 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 0.7934 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 2.5720 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 0.1879 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -2.5574 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1512 -2.8260 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 -3.8170 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 -4.1579 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 3.2576 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5003 3.2973 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 3.1589 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -2.2892 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3699 -1.6455 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 -1.5579 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8455 -0.6839 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 0.9367 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 0.0872 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 1.5985 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1542 3.3189 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0181 2.2156 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 23 2 0 0 0 0
23 32 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3
4.3 InChlKey
SUNUQCQIFHHEOW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桃金娘 |
Rosemyrtle |
Rhodomyrtus tomentosa |
7. 相关靶点
8. 相关疾病
