3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
0.0931 -1.1065 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 0.0896 -1.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 2.3901 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 -0.2042 -0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 0.5691 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -2.1560 -0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 0.2620 0.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6061 0.4585 -0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8215 1.0265 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -0.4082 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 0.2272 -0.1048 C 1 0 0 0 0 0 0 0 0 0 0 0
1.3535 -1.1482 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 0.4610 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 1.5093 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -1.4734 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 -0.1461 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -0.8518 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 2.6958 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -0.7646 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 -0.2577 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
M ISO 1 11 13
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-(413C)2H-furan-5-one
4.2 InChl
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1/i4+1
4.3 InChlKey
CIWBSHSKHKDKBQ-DXEGWCNNSA-N
4.4 Canonical SMILES
C(C(C1C(=C(C(=O)O1)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]([C@@H]1C(=[13C](C(=O)O1)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