3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.2876 0.5450 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 2.7537 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -2.9316 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 -2.1746 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 2.5370 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -3.1876 -0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 0.6455 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 -0.8696 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 0.3787 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 -0.5790 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 -2.0655 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 1.5284 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -1.8373 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -0.2590 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 -0.9786 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 1.4239 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 0.1727 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 0.0160 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -0.2294 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 0.3196 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 0.0744 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 0.3487 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 3.4521 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 0.9165 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5109 0.0885 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 -0.0024 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 -0.4405 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 0.5228 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 0.0959 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 -2.6475 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -2.9002 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5396 2.2731 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 4.4072 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 3.6513 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 2.8801 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 1.1325 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 1.8078 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6586 0.0423 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 11 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3
4.3 InChlKey
HLSIOUXODPWHFI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)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
