3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
1.4390 1.9093 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 -1.8691 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 0.1829 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 -0.3694 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 0.5196 0.5677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0895 1.6218 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 -0.7325 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 0.2824 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 -0.5055 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 0.8037 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 0.4462 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -0.1006 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -1.5845 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 1.0347 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0228 -1.3480 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -0.0415 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 0.2267 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -0.3200 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 -0.1564 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 0.8106 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 1.3762 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 2.5502 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 0.7442 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -0.2408 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 -2.6088 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 2.0512 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7051 -2.1926 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 0.3577 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 -0.6198 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2942 -0.6720 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5036 -0.2104 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 2 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2
4.3 InChlKey
JHYXBPPMXZIHKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)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
