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
0.2810 -1.6000 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 1.4649 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 0.8309 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.1352 -0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 -0.2981 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -0.3312 0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2905 0.2297 -0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2491 0.5897 0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4526 -0.7340 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -0.0166 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 -0.5051 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 0.4356 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 1.5526 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -0.9213 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 -1.6904 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 -2.0210 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -0.1912 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 1.7853 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -0.0304 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 0.0136 -1.2802 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,4R)-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-WDCZJNDASA-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 |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 红花 |
Safflower |
Flos Carthami |
| 黄芪 |
root of Membranous Milkvetch |
Radix Astragali |
7. 相关靶点
8. 相关疾病