3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
3.0553 -0.6860 0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 2.0017 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 3.1465 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 -2.9930 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -0.4629 -0.8366 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9444 -1.0157 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7093 -0.2145 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7780 1.2749 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4025 1.8300 -0.1926 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2993 0.9489 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 -0.6562 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 -2.5153 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 -0.2288 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 -0.4429 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1854 0.0132 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 -0.9392 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 -0.3423 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 1.4449 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2098 1.9339 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 1.3925 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 0.9938 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -0.1222 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 -1.7166 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -3.0804 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 -2.7118 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -0.7910 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 0.8350 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 -1.5724 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 2.9423 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 3.4797 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5163 0.1118 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 -1.5040 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -2.8925 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9143 -0.1547 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 1.0806 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 -0.5414 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
4.2 InChl
InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
4.3 InChlKey
UQRORFVVSGFNRO-UTINFBMNSA-N
4.4 Canonical SMILES
CCCCN1CC(C(C(C1CO)O)O)O
4.5 lsomeric SMILES
CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)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
