3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.7233 -0.6429 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 3.1297 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 -0.4420 2.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 -0.2816 -2.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 -2.6249 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -0.6249 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 0.4456 0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3641 1.7723 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 0.1598 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 2.0068 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 0.7966 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -0.4608 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 0.0681 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3193 -0.0117 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 0.9067 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 -1.6103 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 -0.2747 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -0.1950 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 -1.5026 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 -0.3666 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 -0.2474 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 0.4815 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 2.5981 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 1.7819 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4031 0.1890 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 0.0591 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 1.8753 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 -2.5904 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9395 -0.1544 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9244 -0.3445 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -0.1349 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 -0.7135 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9640 -2.3665 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 33 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 21 2 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
21 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-5,13,16,18-20H,6H2/t13-/m0/s1
4.3 InChlKey
RZPNYDYGMFMXLQ-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O
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
