3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
1.4065 -2.1303 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 -2.6088 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -0.2505 -0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 1.9504 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 1.0818 -0.7598 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 0.1455 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8064 -1.2781 -0.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7773 1.1251 -0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7125 -1.3151 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3905 -0.2761 -0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8643 0.1761 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 1.8104 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 1.5697 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 0.4683 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -1.6948 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 1.7452 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -1.1788 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -0.5953 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 2.0235 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -0.1758 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -0.5026 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 2.8085 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 1.2334 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -3.0161 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 2.2480 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 2.0064 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 1.5270 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -2.6005 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 0.4094 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7695 2.3932 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-ethyl-6-(hydroxymethyl)piperidine-3,4,5-triol
4.2 InChl
InChI=1S/C8H17NO4/c1-2-4-6(11)8(13)7(12)5(3-10)9-4/h4-13H,2-3H2,1H3/t4-,5-,6-,7+,8+/m1/s1
4.3 InChlKey
AFRPVDHJWCJLNM-YQXRAVKXSA-N
4.4 Canonical SMILES
CC[C@@H]1[C@H]([C@@H]([C@H]([C@H](N1)CO)O)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
