3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.1629 0.6547 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 -1.2654 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 1.5665 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 -2.7231 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 3.4367 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0448 -0.5641 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -0.3650 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 0.7490 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -0.6043 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -0.5910 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7597 -1.7027 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 -0.2091 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -1.7504 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 2.0288 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 1.0723 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 0.4917 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4674 2.1889 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 -1.6608 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 0.5047 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -1.6479 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -0.5652 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -1.6934 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 2.6493 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -2.7324 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 2.8959 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 1.2039 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 1.3315 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -2.5122 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5327 -2.4819 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -0.9744 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -2.6603 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1583 -1.8085 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 4.0896 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3590 0.2384 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 2.3092 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 3.1094 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5119 3.3986 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
13 24 1 0 0 0 0
14 17 2 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 19 1 0 0 0 0
16 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
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-14-5-9(3-4-11(14)19)13-8-12(20)17-15(22-2)6-10(18)7-16(17)23-13/h3-8,18-19H,1-2H3
4.3 InChlKey
JDMXMMBASFOTIF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)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
