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
-0.7962 0.8041 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4869 0.0951 0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -2.7256 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 -0.3988 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 -0.3808 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 -0.2698 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 0.7898 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -1.5909 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -1.6600 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 -1.3098 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 0.8936 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 -0.3355 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 2.0158 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 -1.1872 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 1.0161 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 -0.0243 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9549 0.8922 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2140 2.0654 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 1.3107 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -2.5282 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6912 -2.2223 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 1.7161 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 -1.2381 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 2.9340 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 -1.9988 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 1.9451 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 0.9352 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 3.0188 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7265 2.1728 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 1.4435 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1343 1.2336 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3
4.3 InChlKey
OMICQBVLCVRFGN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
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
