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
-0.0796 -1.3238 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 -0.8884 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 -0.6686 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 1.5228 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 0.5333 0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1281 -0.7032 0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4976 -0.0931 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4415 1.2702 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 0.3509 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 0.8704 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1318 -1.4499 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 0.0412 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 1.3017 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 2.0478 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 1.3849 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 1.2734 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 0.0644 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -1.7980 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -0.4033 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9052 -0.3862 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
4.2 InChl
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5+/m1/s1
4.3 InChlKey
OQEBIHBLFRADNM-WDCZJNDASA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@H](N1)CO)O)O
4.5 lsomeric SMILES
-
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