3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
-1.0844 0.3809 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -1.9368 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 0.9670 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 -1.0908 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 1.2058 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 0.3692 -0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0502 -0.6247 -0.5832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5071 -0.0091 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 -0.2988 -0.0992 C 1 0 0 0 0 0 0 0 0 0 0 0
1.9373 1.0374 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 1.3912 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 -0.6303 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 -0.0414 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 -0.9747 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 1.0702 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 1.8490 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.7379 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 -1.9228 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 0.7031 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 2.0600 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
M ISO 1 9 13
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-1,3,4,5-tetrahydroxy(213C)pentan-2-one
4.2 InChl
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1/i4+1
4.3 InChlKey
ZAQJHHRNXZUBTE-OALKFFQMSA-N
4.4 Canonical SMILES
C(C(C(C(=O)CO)O)O)O
4.5 lsomeric SMILES
C([C@H]([C@@H]([13C](=O)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