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
-0.0784 0.7868 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 -2.5953 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 2.5738 -0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9378 -2.0932 0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 -2.9766 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5533 0.0723 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 1.1707 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -0.7027 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 0.5595 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -0.2886 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -1.5534 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -1.8460 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 0.0933 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -0.8747 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 1.6600 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 1.4925 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1981 0.2275 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 0.0601 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 0.4889 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 0.4219 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 0.8510 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8926 0.8175 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -3.2141 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 3.3037 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8280 1.5651 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 2.6459 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3691 -0.2349 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 0.5201 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 0.3961 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 1.1480 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 -2.7781 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -0.8663 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -4.0410 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -3.6359 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -2.5373 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 2.6628 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 4.1273 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 3.7208 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8481 0.7441 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3693 2.4706 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8692 1.8116 0.7312 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 14 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 17 1 0 0 0 0
6 32 1 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 12 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 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
5,6-dihydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-18(24-3)16(21)13-11(25-17)8-12(23-2)14(19)15(13)20/h4-8,19-20H,1-3H3
4.3 InChlKey
OIQSGZWRLLAFNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)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
