3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
0.2346 -0.4812 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -0.5639 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 1.9664 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 1.5689 0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 1.5582 -0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 -1.2739 0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 0.2642 -0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1079 1.3915 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3986 0.6720 0.5098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5591 -0.2236 -0.7134 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8442 0.7688 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -1.5420 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -1.6272 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 -2.4781 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 2.1924 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 0.1097 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 0.2941 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 0.0031 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 1.4161 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -2.1696 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -2.1154 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 2.5837 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 2.0933 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 -1.2727 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 -2.2490 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 0.9920 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -0.7968 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 -3.3088 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 -2.8843 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -1.8780 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
4.3 InChlKey
KQQFKZUGBOQKLW-OOJXKGFFSA-N
4.4 Canonical SMILES
CCOC1(C(C(C(O1)CO)O)O)CO
4.5 lsomeric SMILES
CCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
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
