3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.0804 0.5358 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 2.5525 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -2.2096 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -3.2179 0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4003 0.5290 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 -0.8865 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 0.3680 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 0.1587 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 -0.9974 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -0.5935 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 1.4156 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 1.5220 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 -2.0866 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 -1.8528 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 -0.2991 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 0.0558 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 -1.1751 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 0.8569 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5705 -0.8970 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 1.1350 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 0.2581 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 3.1011 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8409 1.7271 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 2.5017 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 -2.7338 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8770 -0.8067 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 0.9303 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9499 -0.0453 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 -2.0736 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 1.5527 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 -1.5812 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 2.0481 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -2.9311 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 2.3769 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 3.4153 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 3.9785 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 1.7018 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 2.6165 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9263 1.7835 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3
4.3 InChlKey
QPWOSZAYIILLKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)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
