3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.2824 -0.9953 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 2.4541 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 -0.3787 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 1.8434 -0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 2.7852 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 -2.8881 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5719 -1.2582 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 0.4748 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 -0.7916 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 0.1083 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 1.3808 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 1.6490 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 0.6219 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -0.2503 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -1.9211 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 -0.5094 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 -1.7785 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -0.3197 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -0.5200 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 -0.6584 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 -0.8588 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 -0.9281 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 2.9598 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -0.2212 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -2.9106 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -0.1234 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -0.4705 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 -0.7111 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1271 -1.0678 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 2.5489 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -2.6136 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 2.2307 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 3.3160 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 3.8169 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9448 -0.1646 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5520 0.7047 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 -1.0762 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -1.2581 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3
4.3 InChlKey
DDNPCXHBFYJXBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)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
7. 相关靶点
8. 相关疾病
