3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.1940 0.8886 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -1.5091 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 -2.7045 0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 3.2048 -0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 0.3939 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -0.3668 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 0.8278 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 -0.2903 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 -0.3689 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 -1.6204 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 -0.1116 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 -1.5015 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 2.0305 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 0.8356 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 2.0327 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 -1.1259 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 1.0738 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5703 -0.9562 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 1.2437 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 0.2287 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 -2.2050 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 -2.4199 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 2.9642 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 0.8370 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -2.0542 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 1.8780 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -1.7523 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 2.1680 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 -3.1900 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 -2.3384 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 -1.6590 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 3.0220 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8965 -0.4058 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
4.3 InChlKey
YQABHAHJGSNVQR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)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
