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
2.4671 0.4867 -0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 0.8332 1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 4.3124 0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 1.7507 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 3.6329 1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 -0.9547 -2.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 -1.7750 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 2.1538 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 2.2155 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3111 0.8208 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0759 -1.8436 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 -4.3515 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 3.2694 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0574 2.2028 -1.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2735 2.6692 0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2075 1.0127 -1.4783 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5458 1.4253 0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0548 -0.1230 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 0.1890 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 -1.1063 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 0.9730 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 0.2542 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.0881 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -1.9580 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 0.9033 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7530 -1.7914 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 0.1977 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.1469 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -2.5544 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -2.1664 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 -3.3588 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 -2.9709 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -3.5672 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 1.4537 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 3.7279 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 2.6366 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.4344 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 1.3385 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 1.7244 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 0.2622 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -0.7353 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 4.6690 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6726 1.2140 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7553 3.8509 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 -1.6726 -3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -2.8390 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -2.3996 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 -1.7164 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -3.8168 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 -3.1304 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 2.5962 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 -2.7570 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6165 1.9067 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 0.7210 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 2.2420 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -4.6799 -0.3226 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 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 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 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 27 1 0 0 0 0
10 34 1 0 0 0 0
11 28 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 56 1 0 0 0 0
13 14 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 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 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 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14+,17+,18-,22+/m1/s1
4.3 InChlKey
PMKDGKVUENNUGX-UFJVGALSSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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
