3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.0231 -1.3013 -0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 0.9248 -0.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 -2.4322 0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -4.1798 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 0.3898 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 -2.9386 -0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 3.5575 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -3.1305 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1765 1.1897 0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -1.9690 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5639 -3.0332 0.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1306 -2.4997 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3119 -0.6357 -0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8343 -0.2470 -0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1302 -3.5021 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 1.7816 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 3.1006 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 1.3267 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 2.1907 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 3.9649 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 3.5098 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 1.7165 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4284 0.4173 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 4.9186 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 -0.0639 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 0.8013 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -1.3852 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -1.8412 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1701 0.3454 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 -0.9759 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 -1.8481 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -3.3493 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 -0.6796 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -2.2763 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -0.0281 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 -3.7081 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 -4.4412 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9439 -2.5330 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 -3.9129 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7649 0.4483 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 -3.5894 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 0.3110 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 5.0008 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 4.1969 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 2.5043 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -0.3752 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 5.1012 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 5.6071 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 5.1104 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 1.8293 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 -2.0638 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4844 -1.3311 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -3.5858 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8004 2.0632 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 28 1 0 0 0 0
8 53 1 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O9/c1-28-15-5-4-11(2-3-12-6-13(23)9-14(24)7-12)8-16(15)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
NMZBFHDKUAVGLR-DXKBKAGUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
