3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.2426 0.8266 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 2.7927 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -2.9321 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -0.6083 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 0.6484 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 -0.7301 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 -0.2932 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8557 -1.7991 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 1.7937 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -1.5540 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 0.4172 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.0117 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 1.6764 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 -2.0399 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -0.9005 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 1.2135 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -0.6125 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 1.5013 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2344 0.5882 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 2.7725 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -2.4268 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 0.3472 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 -2.6714 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 -1.9099 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 -2.5571 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 -1.8366 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 1.9395 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 -1.3209 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 2.4356 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2969 0.8128 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 3.5746 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 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
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-5-methyl-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3
4.3 InChlKey
QGHXBJKZPBTQQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C(=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
