3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
0.6773 0.8206 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 -0.6489 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 -2.2693 -0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -2.7870 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 0.3222 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0822 -0.5812 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 3.4098 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 0.0794 -1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -1.3433 0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0634 -1.5758 -0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9613 0.0702 -0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0371 1.1100 0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2431 -0.4327 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9585 0.3847 0.6146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3415 2.5186 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 1.0060 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 -0.2140 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 0.1306 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.5391 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -1.7037 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 0.1450 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 1.1086 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 -0.4320 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.1302 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 2.5998 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 2.8227 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 0.9749 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 2.0234 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 -1.1084 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 0.5092 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -2.0869 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8844 -2.6935 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 0.2652 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 3.1295 0.1452 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 14 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 17 1 0 0 0 0
6 18 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
4.2 InChl
InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2/t4-,5+,7+,8-,9+,10+/m0/s1
4.3 InChlKey
MQEPWBMWFIVRPS-MBOSOLAWSA-N
4.4 Canonical SMILES
C1C(COC1=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1[C@@H](COC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
