3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
0.4817 -0.8622 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 2.8017 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 -0.4458 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 0.2769 0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2777 1.5702 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 0.0841 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 1.7115 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 0.4500 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -0.7668 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 -0.0246 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 0.0145 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9262 0.4714 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -1.9649 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 -0.2031 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 -0.1638 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 -0.7307 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -1.9457 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -0.2727 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 0.3074 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 2.4339 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 1.5813 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 0.0276 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 0.0852 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 1.4072 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -2.9166 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 -0.2871 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0210 -0.2189 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -0.7204 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -2.8786 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 -0.4710 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 7 2 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2
4.3 InChlKey
ZLHVIYHWWQYJID-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC=CC=C2C1=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
