3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
0.0417 -0.7303 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 1.6812 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -3.0352 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 2.8591 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 -1.2537 1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 0.5318 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -0.6623 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 0.4427 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 0.2551 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 1.7766 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 1.6510 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 0.5412 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 -1.8572 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -0.6554 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.8521 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -0.5814 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 0.9302 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -0.7428 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 0.7690 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 -0.0676 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 2.5535 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2027 -0.6637 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -2.7742 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 1.5827 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -1.3914 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 1.2936 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0741 -0.1934 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 2.4449 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -3.7515 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 -1.7810 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 10 2 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 16 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O5/c16-9-4-2-1-3-8(9)13-7-12(19)14-10(17)5-6-11(18)15(14)20-13/h1-7,16-18H
4.3 InChlKey
PNLMQENISKSSNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=CC(=C3O2)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
