3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.9196 0.6956 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 -1.1976 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 -1.6276 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 1.2421 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 -2.7098 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 3.4406 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 0.5659 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 1.2140 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -0.8412 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3418 0.5882 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9252 -1.4929 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0799 1.3777 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7447 -0.5811 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0860 2.7685 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -1.3035 0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6052 -0.5106 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -0.6288 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5851 -1.5727 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -1.2667 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3858 0.6286 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 -0.6472 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 1.2481 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5486 0.6102 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -0.8600 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 0.5654 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -1.7619 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 1.4967 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 -0.4689 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 3.3567 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 2.7039 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 -1.6134 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 1.2731 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 -2.4930 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 -2.2696 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 4.3206 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6986 -2.1910 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -2.1010 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 -0.6438 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 -2.2462 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 1.1415 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 -1.1490 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 2.2277 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 2.0758 -0.1396 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 16 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 16 2 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C15H20O8/c1-7(8-2-4-9(17)5-3-8)14(21)23-15-13(20)12(19)11(18)10(6-16)22-15/h2-5,7,10-13,15-20H,6H2,1H3/t7-,10-,11-,12+,13-,15+/m0/s1
4.3 InChlKey
XWODHOVNBAEXRX-GBCPJWSZSA-N
4.4 Canonical SMILES
C[C@@H](C1=CC=C(C=C1)O)C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O
4.5 lsomeric SMILES
-
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
