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
0.1154 -1.8043 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 0.5483 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 1.5306 -0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4742 0.5035 0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 0.1906 0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -0.5265 0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2198 0.2881 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3189 0.1487 -0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4316 -0.4406 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 -0.4383 0.0979 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -0.7031 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 1.2598 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 0.0429 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -1.2067 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 -0.8959 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -1.4975 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -2.3469 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 1.0603 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 1.9648 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 0.0134 1.1788 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 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 16 1 0 0 0 0
M ISO 1 10 13
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
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/i1+1
4.3 InChlKey
PYMYPHUHKUWMLA-IQGOOSNCSA-N
4.4 Canonical SMILES
C(C(C(C(C=O)O)O)O)O
4.5 lsomeric SMILES
C([C@H]([C@@H]([C@@H]([13CH]=O)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