3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.1162 2.2154 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 -2.3915 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -1.6743 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 0.0344 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7160 1.0546 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2197 -0.3468 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 -0.1092 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 0.5967 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 1.2340 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 -0.5024 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 0.3471 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 -1.0668 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 1.8400 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 1.6275 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -0.6708 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 0.0763 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 0.6734 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 0.3828 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -0.1571 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 0.1492 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -0.1205 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -3.1919 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 2.7156 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 2.6741 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8672 -1.4150 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 0.5908 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 -0.3673 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 0.1804 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -4.1518 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -2.7169 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 -3.3746 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3127 0.1824 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 0.2684 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 -0.2828 1.2964 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 12 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 32 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 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 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-13-5-9(18)6-14-15(13)16(20)11(7-22-14)10-3-2-8(17)4-12(10)19/h2-7,17-19H,1H3
4.3 InChlKey
TUTSVLUUGMNALO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)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
