3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.1154 0.5619 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 2.6462 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -2.8227 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 2.2202 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 -0.3440 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -2.4840 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 -3.2987 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 1.1559 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 -0.5058 -2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 1.9985 1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -1.0099 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 0.2870 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -0.4981 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 1.3743 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -2.1385 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -1.2299 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -1.7936 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 -0.0653 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 1.1589 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -0.1407 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 0.7714 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -0.4920 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 -0.0818 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 1.1815 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 0.7550 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 3.3069 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -3.1252 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 2.6652 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2009 -0.3822 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0954 0.3294 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 1.1035 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 -1.1382 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -3.1538 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 4.3079 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 2.7642 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 3.4040 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -3.9507 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 -3.4511 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -2.2751 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6488 3.5137 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 1.8702 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 2.9941 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2693 -0.5541 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0738 0.5708 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8011 -1.1999 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -1.0776 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 2.1890 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0861 0.7799 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1183 -0.6725 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8526 0.2655 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 15 2 0 0 0 0
8 25 1 0 0 0 0
8 30 1 0 0 0 0
9 23 1 0 0 0 0
9 46 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one
4.2 InChl
InChI=1S/C20H20O10/c1-25-15-9(21)6-8(7-10(15)22)14-17(26-2)12(23)11-13(24)18(27-3)20(29-5)19(28-4)16(11)30-14/h6-7,21-22,24H,1-5H3
4.3 InChlKey
LNCBEMLMMVNPOD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)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
7. 相关靶点
8. 相关疾病
