3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
-0.3018 2.3198 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 -0.0423 -1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 1.7714 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 0.2478 1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 -2.0373 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -0.8347 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0918 1.0188 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9314 -0.0167 -0.2883 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5394 0.7493 -0.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3761 0.2704 0.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0536 -0.6129 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -0.7318 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -2.1018 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 1.0375 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6501 -1.0120 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 0.8147 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 1.2650 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 -1.4192 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -0.6437 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 -0.7453 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 -0.4821 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 2.9512 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 0.8523 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -0.0753 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 1.7353 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 1.0673 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -2.9431 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 -2.1229 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 -2.2500 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -2.0033 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 13 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 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
4.3 InChlKey
MBBZMMPHUWSWHV-BDVNFPICSA-N
4.4 Canonical SMILES
CNCC(C(C(C(CO)O)O)O)O
4.5 lsomeric SMILES
CNC[C@@H]([C@H]([C@@H]([C@@H](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
7. 相关靶点
8. 相关疾病
