3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.0100 -0.0194 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -1.3651 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 1.3765 1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 -2.1865 -0.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 2.1176 -0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 1.1672 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 -1.0899 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 -0.8039 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 0.8922 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -0.0663 0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2850 -0.7907 -0.7390 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1892 -0.0227 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2748 0.7441 -0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6218 0.6661 -0.0346 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6207 -0.6211 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9543 -0.7749 0.3507 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5747 1.3615 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 0.8420 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7743 -1.4268 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -0.6286 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 -0.4368 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 0.4813 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 0.3616 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 1.3131 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 -1.2498 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 -1.3477 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 1.9676 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 1.8590 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 1.4425 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.9647 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 -2.4812 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -2.6186 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 2.1490 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 2.0774 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5034 -0.9560 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8090 -0.3549 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 1.7855 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1
4.3 InChlKey
LGQKSQQRKHFMLI-WSNPFVOISA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)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
