3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 23 0 1 0 0 0 0 0999 V2000
-0.3525 0.2542 -1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 -0.0796 1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -1.9834 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 0.3722 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -0.9899 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.3476 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 0.2266 -0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9439 -0.1603 0.1559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6018 -0.6394 0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9599 0.7654 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 -0.2423 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 1.1290 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 1.2530 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -1.1926 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 -0.6286 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 1.8033 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 0.7071 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 1.0681 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 1.8976 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 1.2067 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 0.8331 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 -1.9951 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 0.9793 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 0.7141 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 11 2 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
4.2 InChl
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1
4.3 InChlKey
BJHIKXHVCXFQLS-FUTKDDECSA-N
4.4 Canonical SMILES
C(C(C(C(C(=O)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]([C@@H]([C@H](C(=O)CO)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 |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
| 香附 |
rhizome of Nutgrass Galingale |
Rhizoma Cyperi |
7. 相关靶点
8. 相关疾病