3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-1.5275 1.8913 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9398 0.1408 0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 -2.8064 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 -1.7612 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -0.1525 1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 0.2957 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8722 -0.4705 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 0.5375 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 0.8028 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 -0.6658 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 0.4731 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -1.5432 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 1.6929 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 1.0109 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 0.1877 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -0.0586 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 -1.3328 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 0.6984 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 0.1277 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 0.6385 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 0.3530 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 1.4673 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 -1.5263 2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 2.6291 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 2.0226 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 0.0105 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 -2.1629 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 0.9211 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 0.8145 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 -2.8390 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 2.1640 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 1.8039 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4506 1.4426 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4235 0.1272 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -1.9812 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -2.0741 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 -1.5834 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-12(18)14(5-9)22-2/h3-8,18-19H,1-2H3
4.3 InChlKey
NMQZMHHAWZDJOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)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
