3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
0.3618 -1.0644 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 2.2620 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 0.8003 -1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 -2.0048 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 -0.3229 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3233 0.8527 0.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7773 0.2749 -0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5552 0.1816 0.0575 C 1 0 2 0 0 0 0 0 0 0 0 0
-1.0281 -1.2194 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1330 0.2402 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 0.5528 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.8207 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 0.2233 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 -1.7141 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -0.3910 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 1.2468 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 2.5517 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 0.3041 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -2.9371 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 -0.3333 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 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 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
M ISO 1 8 13
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R)-5-(hydroxymethyl)(313C)oxolane-2,3,4-triol
4.2 InChl
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1/i4+1
4.3 InChlKey
HMFHBZSHGGEWLO-VTUWIFRDSA-N
4.4 Canonical SMILES
C(C1C(C(C(O1)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([13C@H](C(O1)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