3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-1.3331 -1.0781 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -2.3744 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 -2.0277 -1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 0.2353 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 -2.3506 -2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 0.8292 3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -2.7145 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 2.8730 -2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -1.2558 -0.8225 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6223 -0.7472 0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0051 -2.1257 -0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4010 -0.1299 1.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8817 -1.4479 -0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7066 0.2790 2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -1.8424 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 -0.5842 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 -0.0416 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 1.3037 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 -2.5580 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 2.4696 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -0.7574 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 -2.0157 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 2.5773 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 1.8950 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 3.3589 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 1.9947 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 3.4587 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 2.7766 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 -0.4211 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -1.5731 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -3.1099 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 0.7619 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 -0.5571 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 1.0277 2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 -0.5908 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 -2.7883 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2995 0.9797 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 -1.4878 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 1.0799 4.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -0.0108 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 1.4546 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 1.3373 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -3.5383 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 3.4096 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 2.3635 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 -0.3333 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 1.2877 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 3.8924 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -2.1907 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 1.4603 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 4.0692 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 3.4474 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 11 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 22 1 0 0 0 0
7 49 1 0 0 0 0
8 28 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 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 19 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 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 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 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-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H24O8/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/h3-9,16-26H,1-2,10H2/t16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
GMYAXWBDOODSNF-OUUBHVDSSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC2=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
