3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.2732 0.3495 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 0.7417 1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0579 3.9633 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 2.5446 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 3.4980 1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -0.8093 -0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -1.6515 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 2.2339 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 2.4930 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4622 1.2874 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3749 -1.3584 -1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -4.6383 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 3.0808 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9751 1.9841 -0.8293 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1761 2.4913 0.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0672 0.8652 -1.3451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3877 1.3257 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8725 -0.2952 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 0.1951 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -1.0806 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 1.0664 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 0.4508 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -0.8818 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 -2.0141 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 1.1872 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 -1.4880 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 0.5786 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 -2.3152 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 -2.5952 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2637 -0.7563 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 -3.1971 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -3.4772 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -3.7783 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 3.6892 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 1.5971 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 2.1707 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 1.2372 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 1.7037 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 0.0229 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -1.0983 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 3.4559 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 2.8904 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 3.7917 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -1.5585 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 -2.5284 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -1.8783 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 -2.3674 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -3.4286 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -3.9213 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 2.8016 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1426 0.7041 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1614 -2.2802 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 -4.9429 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
11 30 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
26 30 2 0 0 0 0
26 45 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 46 1 0 0 0 0
29 32 2 0 0 0 0
29 47 1 0 0 0 0
31 33 2 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2/t11-,14-,17+,18-,21+/m1/s1
4.3 InChlKey
DIYGQKBUNSAYQA-CZTZGLBASA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
