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
-0.1156 -2.1134 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8726 1.3881 0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 0.7569 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 0.6732 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 0.9343 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 -0.8662 0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9405 0.1547 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4917 -0.4325 0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3900 -0.3341 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 -0.1610 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -1.0220 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 0.3673 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -1.2100 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -0.5074 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5104 -1.2515 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -2.7536 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 -1.0339 -1.5304 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1280 1.2131 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 0.9535 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 0.3371 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 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 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 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 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
M ISO 1 17 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R)-1-deuterio-2,3,4,5-tetrahydroxypentan-1-one
4.2 InChl
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1/i1D
4.3 InChlKey
PYMYPHUHKUWMLA-SZQJHYLSSA-N
4.4 Canonical SMILES
C(C(C(C(C=O)O)O)O)O
4.5 lsomeric SMILES
[2H]C(=O)[C@H]([C@@H]([C@@H](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