3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.2447 -0.6835 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -0.0553 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 -2.5704 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 2.1668 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 2.7681 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 3.1048 -0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5326 -0.9645 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 0.7922 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 -0.4768 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 0.4195 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0709 0.9422 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 1.9661 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 1.6949 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -1.6063 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8841 -0.1889 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 0.0578 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 -1.4607 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 -0.0365 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -0.1918 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -0.3798 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -0.5352 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 -0.6291 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 0.0787 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -3.1690 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 -1.0433 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -2.5976 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 0.1546 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -0.1231 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0586 -0.4350 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0024 -0.7286 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 2.8715 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 2.4563 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 -0.8096 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4912 0.9720 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 0.1807 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 -2.4634 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 -4.0349 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 -3.5093 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7688 -1.8309 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2151 -0.0719 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2358 -1.3214 0.9211 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 15 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 12 2 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-16(21)14(19)13-11(25-17)8-12(23-2)18(24-3)15(13)20/h4-8,20-21H,1-3H3
4.3 InChlKey
SGCYGSKAUSOJND-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)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
