3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
1.3712 2.7175 0.6611 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -1.8359 -0.1161 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -1.6726 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 1.5013 -0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -0.8895 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 1.4755 -1.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -0.3355 -0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 -2.7582 0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 2.4658 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 3.0543 1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 -1.0938 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 -3.1577 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 0.3574 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7180 -0.3845 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4060 -0.5189 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 0.2373 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -0.5626 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -1.7924 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.9679 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 1.5286 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8794 -1.9196 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8499 -0.3847 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 0.6614 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 -0.5565 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 0.0236 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -1.4191 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 4.0842 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 4.9033 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 3.6673 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 2.4686 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 0.7071 -3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 1.5301 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 -2.5361 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -2.3737 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 -0.9101 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8585 0.0399 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 0.2122 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -1.4166 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 11 2 0 0 0 0
2 12 2 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 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 2 0 0 0 0
17 18 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-[(2R)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-methylsulfonyloxyethyl] methanesulfonate
4.2 InChl
InChI=1S/C10H16O10S2/c1-16-8-7(19-10(11)9(8)17-2)6(20-22(4,14)15)5-18-21(3,12)13/h6-7H,5H2,1-4H3/t6-,7-/m1/s1
4.3 InChlKey
JKUZMBNZIVSBQO-RNFRBKRXSA-N
4.4 Canonical SMILES
COC1=C(C(=O)O[C@@H]1[C@@H](COS(=O)(=O)C)OS(=O)(=O)C)OC
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
