3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.5542 -2.3661 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 -0.4841 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 -1.9206 2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 -0.6988 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 -4.8573 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 1.6130 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -2.2479 0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -2.8000 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 0.7792 -0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 5.2326 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 -2.0559 0.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2479 -0.7711 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6683 -3.0900 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7591 -0.9575 -0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2787 -3.9266 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 -0.0852 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 1.1712 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -1.0900 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -0.6183 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 0.7148 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 2.2348 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -1.4888 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 1.1870 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 2.4423 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 3.0351 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 -1.0142 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 0.3211 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 3.4495 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 4.0424 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 4.2495 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -2.3420 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 0.1266 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 -3.7449 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -0.4622 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1608 -4.4759 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -3.3104 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -1.2261 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 0.1096 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -5.4369 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 2.2282 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 1.8319 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 2.8859 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 -1.6851 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 3.6013 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 4.6626 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -3.0174 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3875 1.7230 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 5.2341 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 27 1 0 0 0 0
9 47 1 0 0 0 0
10 30 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
25 29 2 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1
4.3 InChlKey
POQICXMTUPVZMX-UXYNSRGZSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O
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
