3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
2.3576 -1.4954 1.6689 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 2.3650 0.9718 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 0.9109 -0.9433 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 -0.3267 -0.3372 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -1.6372 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 1.1998 -0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -1.7220 -2.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -2.3948 -0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 0.4706 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -0.1612 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -1.6180 1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -0.4003 2.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 2.8324 1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 1.9661 1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 2.0054 -1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8145 -0.2742 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0872 0.7503 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8914 -1.7149 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -0.6945 -1.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1516 -1.1141 -0.8235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3670 -0.4602 -0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6613 -0.1521 0.2658 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6600 -0.1433 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -0.3530 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -3.0169 2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 3.5852 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 1.5719 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 0.0210 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 0.2198 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -1.2497 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 0.3755 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -0.3242 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 0.5584 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -1.0544 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 -1.3670 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 0.3499 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -1.7983 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -2.7295 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -3.8459 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 -2.9806 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -3.1178 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 3.8106 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 3.1942 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 4.4832 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 0.7786 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 2.3928 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6675 1.9402 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -0.7202 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 1.0282 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 -0.0423 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 2 0 0 0 0
1 12 2 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 13 2 0 0 0 0
2 14 2 0 0 0 0
2 26 1 0 0 0 0
3 9 1 0 0 0 0
3 15 2 0 0 0 0
3 16 2 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 17 2 0 0 0 0
4 18 2 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4R,5S)-3,4-dihydroxy-2,5,6-tris(methylsulfonyloxy)hexyl] methanesulfonate
4.2 InChl
InChI=1S/C10H22O14S4/c1-25(13,14)21-5-7(23-27(3,17)18)9(11)10(12)8(24-28(4,19)20)6-22-26(2,15)16/h7-12H,5-6H2,1-4H3/t7-,8-,9-,10+/m0/s1
4.3 InChlKey
UUVIQYKKKBJYJT-AATLWQCWSA-N
4.4 Canonical SMILES
CS(=O)(=O)OC[C@@H]([C@H]([C@H]([C@H](COS(=O)(=O)C)OS(=O)(=O)C)O)O)OS(=O)(=O)C
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
