3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-2.1979 0.5453 1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2688 0.4952 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 3.0830 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 2.4171 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 -0.3287 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3887 0.2645 1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -1.6693 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 -4.9679 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 1.7240 -3.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -4.1467 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 3.7896 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 1.7125 1.2397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4208 1.2474 -0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1916 2.3910 0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0607 0.4354 0.7228 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3840 1.2769 0.9094 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6735 -0.9971 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0792 0.6786 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 -1.3415 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -1.9836 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 -2.6681 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 -3.3113 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 0.8416 -2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 -3.6587 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -3.0034 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -0.6397 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 -1.8779 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -0.0281 -3.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 0.5221 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8363 0.5485 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 1.5935 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 1.6464 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 2.6915 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 2.7179 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 2.3901 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 1.5742 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 3.1017 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 0.9388 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4104 0.5529 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 1.4191 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 -0.1935 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 3.7688 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1342 3.0614 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 -4.0820 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 -0.1093 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5064 -2.4779 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -2.0973 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 0.1134 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -1.0746 -3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 0.2522 -4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 -5.0882 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 -0.2747 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 1.5877 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 1.6620 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 3.5199 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1287 4.4358 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 24 1 0 0 0 0
8 51 1 0 0 0 0
9 23 2 0 0 0 0
10 25 2 0 0 0 0
11 34 1 0 0 0 0
11 56 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,5R)-5-(1,2-dihydroxyethyl)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4-hydroxyoxolan-3-yl] acetate
4.2 InChl
InChI=1S/C23H22O11/c1-9(25)32-23-19(31)20(15(30)8-24)34-22(23)18-13(28)6-12(27)17-14(29)7-16(33-21(17)18)10-2-4-11(26)5-3-10/h2-7,15,19-20,22-24,26-28,30-31H,8H2,1H3/t15?,19?,20-,22+,23+/m1/s1
4.3 InChlKey
MOUVVAJSRUZRJN-STKINRBNSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H](O[C@@H](C1O)C(CO)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O
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
