3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
0.5860 1.6357 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -1.4475 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 0.2988 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 0.0104 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 0.3926 -0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8937 -0.2523 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6746 -0.4559 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0988 0.6720 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 -0.8538 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.6229 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 -0.5332 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 -1.3639 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 1.6034 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 0.9009 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 -1.5339 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 0.0240 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -1.3582 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.2907 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 -1.2037 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 0.5114 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 0.6164 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 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 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S)-pentane-1,2,3,4-tetrol
4.2 InChl
InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5-/m0/s1
4.3 InChlKey
FJGNTEKSQVNVTJ-LMVFSUKVSA-N
4.4 Canonical SMILES
C[C@@H]([C@@H]([C@@H](CO)O)O)O
4.5 lsomeric SMILES
-
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