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
3.3993 -0.4404 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2956 -0.0558 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3543 -2.5924 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 1.5050 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1363 1.3466 -2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -2.6592 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 2.5757 1.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4672 -2.9112 -0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8343 1.5586 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 -1.3657 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9403 -0.4962 -0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1382 -1.6629 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0134 0.7181 -0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5526 0.3126 -0.7272 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7948 -2.4305 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 1.3449 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 1.8826 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 0.6380 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 1.7121 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 0.4676 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 1.0045 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 0.8267 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 1.8277 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4987 -0.1252 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 -0.3171 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.7257 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5193 -1.5368 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 -1.7187 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0751 0.5438 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6671 -0.6784 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8705 -1.0800 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 -0.8568 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 -2.2598 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3121 1.4606 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 -0.2850 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -3.3979 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 -1.8573 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8565 -0.8488 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0445 -3.0544 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 0.7021 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.7931 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 0.2333 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 2.1350 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -0.0673 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 1.5155 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -0.8504 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 1.4057 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 1.0300 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 2.5107 3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 1.6983 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9153 -2.3504 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7342 -0.8270 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7834 -3.5147 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7572 1.2587 0.9150 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 11 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 16 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 23 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 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 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 19 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 46 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-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O9/c1-28-16-8-11(2-3-12-6-13(23)9-14(24)7-12)4-5-15(16)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
CVPYYBCSHSCXJQ-DXKBKAGUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=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
