3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.5756 1.1833 1.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5912 1.2821 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -0.5918 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 2.3563 -0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.7102 -2.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -0.2961 3.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 2.9739 -1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 -3.5779 -2.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 0.4884 0.4598 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4412 0.7368 -1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5478 0.1461 1.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2736 1.7156 -1.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1181 1.3248 -0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8611 0.0087 2.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 1.9772 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 0.8940 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 2.6777 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 0.5075 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 2.2912 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 1.2061 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 -0.6246 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 -1.8921 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -2.3353 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 -2.8984 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -2.1798 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2514 -3.3175 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -2.5988 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -3.1676 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 -0.2108 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 1.3786 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 -0.7988 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 2.7380 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 0.3743 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.9423 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 -0.7933 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 1.3561 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4951 -0.3566 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 2.0462 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.4196 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 0.3537 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 3.5229 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 0.9059 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -0.4173 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -2.6599 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3754 2.5716 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -3.0175 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 -1.7522 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 -3.7581 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 -2.4790 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 -3.3977 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 28 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
HSTZMXCBWJGKHG-BUFXCDORSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
