3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.6216 1.3156 -1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 0.6441 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -3.0665 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -2.0680 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 3.3960 0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 0.3792 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 0.2568 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 -0.8626 -0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 1.1633 0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2727 -0.8397 0.8519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1749 0.5962 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 0.1966 0.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9483 -1.7615 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9864 -1.2337 -0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6686 2.5564 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -0.0432 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1557 -0.0763 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -0.5526 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 -1.2635 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 0.5607 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 1.2800 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 0.1746 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 -1.8855 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -1.3049 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 2.5253 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 3.0048 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3901 -1.8253 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 1.0157 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 1.6326 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 1.4393 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -3.6137 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -1.7082 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 -1.0909 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 0.5780 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -0.4723 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.5895 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 4.2722 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 0.3444 -3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -0.1107 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
4.2 InChl
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1
4.3 InChlKey
FZNCGRZWXLXZSZ-CIQUZCHMSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO
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
