3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.4395 -0.7113 -1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -0.8570 2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7624 1.7531 1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1648 1.6864 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 0.5322 -2.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -1.2310 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 -2.9744 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 2.7715 0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6602 -0.4964 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 2.1039 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 -0.2361 1.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8278 0.6306 0.8935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4634 -1.3153 0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8804 1.1217 -0.5533 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6511 -0.0247 -1.5382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1760 -2.1183 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 -1.7895 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 -0.7584 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -1.1196 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 0.5289 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 1.4974 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 -0.1510 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1974 1.1575 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 0.4104 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 0.0885 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -2.0194 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 1.9222 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 -0.7342 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 -2.6400 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -2.8545 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -1.4296 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 1.4080 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8321 0.9914 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 1.3766 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -2.1386 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 0.8019 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 2.8214 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6497 -1.4410 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9642 1.6868 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 38 1 0 0 0 0
10 23 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1
4.3 InChlKey
VGVDLJNNDOFWKT-JEUROIALSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)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
