3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.0393 0.9373 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -2.5677 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -2.8553 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 0.0610 -2.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 0.2757 2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 -1.8660 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 2.8658 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -0.1881 -0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3374 -1.4619 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1978 0.1595 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -1.7285 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9870 -0.5308 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 0.7328 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 0.2651 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 0.3729 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -0.6579 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 1.8748 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 0.4870 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 1.7510 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 0.5841 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 0.6918 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 0.7976 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 -0.3236 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 -1.4081 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 2.8591 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 -3.3403 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 0.3960 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 0.6698 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 0.8609 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 1.0462 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 0.1767 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 0.4547 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -2.5879 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 3.6521 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 19 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H
4.3 InChlKey
NBQYBZYBTNQEQG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)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
