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
0.8078 -0.5332 0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -2.6463 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 0.2414 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 2.4098 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 -2.2847 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 3.2794 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 0.9873 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 -0.2912 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3843 -1.3926 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 1.1747 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 0.5414 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 2.1308 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 0.0711 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -1.2097 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 1.8175 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 0.1698 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 1.0632 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 -1.0766 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 0.7127 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -1.4276 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 -0.5330 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 -3.3828 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 0.1786 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 2.6544 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 2.0336 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -1.7901 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 3.0905 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 1.4071 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 -2.3969 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 -1.9675 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8537 -0.8066 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 -2.8625 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 -3.5415 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 -4.3569 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.7874 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 0.2940 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 0.9899 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 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
5,7-dihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(22-2)14(16)20/h3-8,19-20H,1-2H3
4.3 InChlKey
RBVYFSLWUBLPMG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)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
