3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.7326 0.0468 -0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 -0.7506 1.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8322 2.0774 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 2.7382 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 1.2542 2.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 0.3070 -3.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -0.1729 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -4.4147 -0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 -2.3802 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -4.0033 -0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0002 3.1143 0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 1.9158 0.6999 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5925 1.5861 -0.7902 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8026 0.7982 1.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2294 1.1503 -1.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4983 0.3838 0.7918 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3177 0.7041 -2.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 -1.2674 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 -0.4728 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 -2.5885 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -1.0023 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -2.3214 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -3.1203 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 -2.8545 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 -0.6735 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -1.9234 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 0.3197 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 1.5160 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 0.0629 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 2.4552 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 1.0021 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 2.1983 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8168 4.3158 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 2.8766 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 0.7965 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 -0.0662 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 1.9702 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 1.2077 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9836 -0.1591 -2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 1.5128 -3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3013 1.2328 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3754 3.4406 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 2.0227 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 0.0227 -4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 0.5518 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 -3.2029 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -4.6756 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 1.7298 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -0.8598 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 3.3625 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9989 0.7973 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 -3.3033 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 4.9288 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 4.8961 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7424 4.1139 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)21-19(28)17(26)15-12(24)6-11(7-13(15)32-21)31-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16-,18+,20-,22-/m1/s1
4.3 InChlKey
XJQKYCNSLNPXDD-XMHBHJPISA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
