3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
-2.6252 -2.6617 0.4660 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 -1.3143 -0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 0.4147 2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 1.6503 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 0.4194 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 -0.4335 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 2.2357 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 1.8986 -2.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 1.9991 2.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 -2.0149 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 0.8228 1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2225 0.8886 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6040 -0.1592 1.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4377 -0.4915 -0.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2121 -1.5029 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6783 -1.2215 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 -4.0605 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 1.2185 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 1.8355 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 1.6215 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -5.2418 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 0.6699 3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 1.9531 -3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 -0.9487 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 2.4353 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 -0.0125 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 1.8319 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1754 1.4137 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -0.3392 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -0.3937 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -1.9766 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 -1.4163 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -2.1943 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 -4.3480 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -3.7767 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -5.5793 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -4.9988 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -6.0838 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 1.3103 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.6548 4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 -0.3352 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 2.0168 -4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 1.0676 -3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 2.8580 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 1.7878 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 3.1257 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 2.9945 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0882 -0.4340 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1543 0.1170 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9883 0.9488 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 24 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H24O9S/c1-6-26-16-15(24-11(5)20)14(23-10(4)19)13(22-9(3)18)12(25-16)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
YPNFVZQPWZMHIF-IBEHDNSVSA-N
4.4 Canonical SMILES
CCSC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CCS[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
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
