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
-0.8620 2.1667 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 -2.4535 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4639 1.0366 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 -1.7373 -0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4552 -0.4858 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -0.1663 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 1.1843 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 0.5301 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 -1.1242 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 -0.5656 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 -0.7214 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 1.5846 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 0.6300 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 0.2653 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 1.7806 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 -1.7374 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 0.8431 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 -0.5646 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 0.5909 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -0.8169 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -0.2391 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 2.6390 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 2.6559 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1124 -2.0115 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 -2.6406 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 -1.3732 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 1.4882 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 -1.0200 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 1.0427 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 -1.4647 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 -2.6126 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 2.0042 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 -1.0791 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 10 2 0 0 0 0
5 21 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 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methylchromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-8-12(18)6-13-14(15(8)19)16(20)11(7-21-13)9-2-4-10(17)5-3-9/h2-7,17-19H,1H3
4.3 InChlKey
DPFIBLHIYGLZEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC=C(C2=O)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
