3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
2.4567 1.1622 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 0.9439 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 4.0688 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 1.4742 -2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 -1.5529 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 0.7813 2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 2.5068 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 2.7979 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5958 -1.1584 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 -4.6821 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 2.8974 -0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4913 2.2252 -0.9486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4408 1.8509 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7049 1.2614 0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3891 0.3811 0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7380 -0.9874 -0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7693 1.7331 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 1.3022 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -1.9763 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 0.6637 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -0.7252 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 1.4413 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -2.5829 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 -2.2790 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -1.3350 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 0.8238 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 -0.5609 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -3.4921 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 -3.1883 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 -3.7949 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 3.1721 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 2.9268 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 2.3448 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9492 0.2490 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 0.3065 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -0.8886 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 2.6911 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7407 1.8324 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 4.6888 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 1.0185 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -2.3570 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 -1.8257 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5692 1.1058 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -2.4150 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 1.4224 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -3.9612 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -3.4171 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 3.1174 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4654 -2.1184 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -4.7715 1.0327 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 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 48 1 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 30 1 0 0 0 0
10 50 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 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 41 1 0 0 0 0
24 29 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O10/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/h1-6,13,15,17-25,27H,7H2/t13-,15-,17+,18?,19?,20?/m1/s1
4.3 InChlKey
VOIMIDDJWJKELE-JGKORSCLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(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=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[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
