3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.8620 0.9551 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3057 -0.6447 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 -1.7852 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 0.6990 1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -2.6891 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 3.4884 0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0502 -2.6374 0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 1.8619 -1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -1.0619 0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1868 0.4272 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5461 -1.3615 -0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9769 1.2776 0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4339 -0.3956 -0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2570 2.7682 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 -0.3927 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -1.3993 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 0.8704 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4298 0.1227 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -1.1414 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 1.1285 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 0.3984 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 0.1080 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 -3.5943 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 1.9682 -2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7644 1.0297 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -1.4010 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 0.6874 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 -1.3157 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 1.0980 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -0.5716 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 3.0210 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 3.0970 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -2.7330 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0081 0.1284 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 -3.3015 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 3.1842 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -1.9298 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 2.1159 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 -0.2092 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8122 1.4391 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -0.9222 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8243 -4.5257 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -3.2441 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 -3.7905 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 1.0498 -3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 2.7977 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 2.1772 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5646 0.7513 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6855 2.0699 0.2200 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 33 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H24O8/c1-4-5-9-6-10(22-2)16(11(7-9)23-3)25-17-15(21)14(20)13(19)12(8-18)24-17/h4,6-7,12-15,17-21H,1,5,8H2,2-3H3/t12-,13-,14+,15-,17+/m1/s1
4.3 InChlKey
GJDGTVUZKDKLQP-GAGVYUBLSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CC=C
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CC=C
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
