3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
-0.3755 0.7574 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 -2.7425 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 2.1254 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 -0.4115 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 -0.4405 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 0.7489 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 -0.3186 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7773 -1.6858 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 -1.6230 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -0.3607 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 1.9699 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 0.8613 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 -1.3835 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 0.8621 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 2.0249 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 0.9755 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -1.2694 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 -0.0899 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 -2.5558 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -1.2553 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 2.8800 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 1.7011 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -2.3105 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 0.9092 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2998 2.9745 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5219 -2.0968 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 -0.0135 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 2.0287 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 8 2 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
4.3 InChlKey
ISZWRZGKEWQACU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=CC=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
