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
-0.7177 -1.4278 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 2.6445 0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 2.8883 -0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -2.6164 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4340 -1.1096 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7859 -1.3448 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 0.4889 0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0043 1.1704 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -0.7452 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 1.4251 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 0.7709 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -0.6211 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 0.4991 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 1.5299 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 -1.2575 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 -0.5014 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 0.8893 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 -0.5380 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 0.9275 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9817 -1.1598 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1008 0.3057 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6323 -0.7380 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8981 -1.4800 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9584 0.2071 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 1.1989 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 2.2244 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -1.4726 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -0.4999 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 1.4664 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -0.8685 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 1.7377 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 -1.9699 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6028 0.6384 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 3.2162 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -2.8734 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -2.1628 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0458 -0.5904 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8583 -1.9906 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0073 -2.0434 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 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 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 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
5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-22-13-7-12(19)14-15(20)10(8-23-17(14)16(13)21)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3
4.3 InChlKey
QALFGMCBICJHPI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(CO2)CC3=CC=C(C=C3)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
