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
0.5938 1.7306 0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 1.4336 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -0.9126 1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -1.1226 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 -0.2171 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 0.5665 -0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3344 0.2813 0.1964 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0591 -0.5979 -0.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0012 -0.8998 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -0.2621 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 0.8279 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 0.0962 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 -1.4922 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 -1.8245 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 -0.6965 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 1.9994 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 -0.0601 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 2.1779 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 -0.0985 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 -0.2991 -0.0227 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S)-2,3,4,5-tetrahydroxypentanal
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
4.3 InChlKey
PYMYPHUHKUWMLA-WISUUJSJSA-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](C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
7. 相关靶点
8. 相关疾病