3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-0.3940 -0.5310 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 -2.2130 -0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8348 -0.0096 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 -2.6917 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 2.8985 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 2.3650 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 3.2706 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -1.8612 1.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 -0.8750 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 0.8225 -2.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 0.9692 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 -0.3139 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -1.2412 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 0.0174 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 -1.4418 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.1486 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 0.5613 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 2.1280 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 1.8383 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.1854 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0875 -1.4254 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -0.6695 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 0.6841 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -1.0255 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 0.3282 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5703 -0.5268 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -3.1883 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2955 3.1617 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -2.3258 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8214 -0.0389 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6347 -1.7522 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 -1.6050 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -1.0241 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 1.3449 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 3.0652 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -4.1943 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -2.5516 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -3.2450 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9826 4.0133 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 2.3113 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 3.4325 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 1.3967 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -2.9784 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 -2.9360 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -1.5019 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8235 -0.4454 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 -0.0263 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 0.9794 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
10 25 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-6-(3-hydroxy-4,5-dimethoxyphenyl)-4,7-dimethoxy-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C20H18O10/c1-24-10-6-8(5-9(21)15(10)25-2)14-17(26-3)12(22)11-13(23)18-20(29-7-28-18)19(27-4)16(11)30-14/h5-6,21,23H,7H2,1-4H3
4.3 InChlKey
XCKSFSPZLWEYBW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(C4=C(C(=C3O2)OC)OCO4)O)OC
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
