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
-0.4115 -0.0121 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 -0.3359 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5312 -1.1458 1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 1.1965 1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 1.3478 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 -2.7432 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 -0.7410 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6200 -0.5112 0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8562 0.9853 0.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8277 1.7349 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5598 1.4015 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -2.2177 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -0.5294 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 0.3258 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 0.1780 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 1.0664 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -0.9085 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 1.3838 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9136 2.8138 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 1.8104 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 1.8338 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -2.3562 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 -2.7968 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -0.2528 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 -1.5818 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -2.1049 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 2.1551 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 1.3758 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 0.0501 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 1.8711 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2966 0.4415 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 -0.8661 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 -3.6817 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 0.8099 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4400 0.9436 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2090 2.1215 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 11 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 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1
4.3 InChlKey
NAJPAGUETSZHOG-DOLQZWNJSA-N
4.4 Canonical SMILES
CCCCOC1(C(C(C(CO1)O)O)O)CO
4.5 lsomeric SMILES
CCCCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)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
