3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.5702 -0.7376 -0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 2.0384 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 3.0431 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -2.7103 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 -0.2218 -0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8357 -0.7457 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 0.3534 0.3284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9436 1.6753 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 0.7112 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 1.9176 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -0.5494 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 0.0598 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 0.8277 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 -1.6959 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5704 -0.3234 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 -1.5820 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 -0.1033 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 -0.0474 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -0.3740 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 -0.3180 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 -0.4813 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 2.5697 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 -3.3062 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 0.4005 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 2.5034 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 1.6731 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 -2.6781 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -0.0227 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 0.0647 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 -0.5004 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 -0.4018 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3107 -1.1137 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 2.0135 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 2.5362 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9951 3.6121 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -3.6539 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -2.5985 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 -4.1672 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0804 -0.7855 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 10 2 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
11 14 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3
4.3 InChlKey
MWHNXEIHKZWYAX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=O)CC(OC2=C1)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
