3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.8843 -0.5012 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 3.0220 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 0.5132 0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 2.7511 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 0.8027 -2.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -2.2329 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -1.5548 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 3.6618 1.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 2.3906 0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 3.0375 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 -0.5489 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -5.4330 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 1.9650 -0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8518 0.6164 -1.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2708 1.7889 0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7152 -0.3682 -1.6757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2382 0.7198 -0.1689 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2445 -1.7560 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 0.1380 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 3.8668 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2385 -1.1453 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 1.2063 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 0.7647 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -0.5989 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 -2.2698 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 5.1124 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2259 1.6941 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 -1.0430 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -2.4599 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 -3.1432 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4901 1.2475 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 -0.1182 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -3.5230 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 -4.2063 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 -4.3962 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 2.5204 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 0.2262 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 1.4753 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 -0.0230 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 1.0736 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -2.4521 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -1.7345 -2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7775 2.2971 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0320 1.1486 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 -3.1241 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 5.6254 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 5.7816 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 4.8585 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9192 -2.1066 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0789 -1.7946 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4807 -3.0063 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2804 1.9699 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -3.6665 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 -4.8780 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 3.2295 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5520 0.2230 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3957 -5.9325 0.4009 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 15 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 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 21 1 0 0 0 0
7 24 1 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 27 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 35 1 0 0 0 0
12 57 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 16 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 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 50 1 0 0 0 0
30 34 2 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
4.2 InChl
InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1
4.3 InChlKey
MWEQHAGXLGTSKL-OPCQMSRDSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(C(OC1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO)O)O
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO)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
