3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.3999 0.6380 -0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -2.7709 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7762 2.4541 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -2.2241 0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 -3.1353 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2130 2.0733 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 -0.8182 -1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 0.9805 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 -0.8464 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 0.4184 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -0.4481 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 -0.0737 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 -1.7171 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4158 -2.0014 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6982 -1.0100 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 1.5301 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 1.3710 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 0.1035 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 -0.6259 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 0.8328 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 1.1869 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 -0.2718 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5708 0.6345 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 3.7200 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 2.4890 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6047 -0.0150 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 -1.3272 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 1.2631 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -3.5751 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 -2.9201 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9334 4.4671 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 3.7503 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 4.0009 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 2.3497 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -1.4220 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3135 0.5009 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 14 2 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 23 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3
4.3 InChlKey
BDZXSHDKBKYQKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)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
