3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.0930 -2.3264 -0.3436 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 0.5765 0.6123 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 0.0219 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 2.0338 -0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 -0.5647 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 -2.0135 1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 2.4109 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -0.3491 -0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 0.8969 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -0.2491 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 1.8286 0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 -0.8417 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 0.8592 -0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4428 -0.0853 0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9073 1.2123 -0.8886 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5208 -1.2924 0.4593 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1088 -0.8544 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2346 2.1664 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -1.5725 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -1.8574 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 0.3746 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 0.4441 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 1.7167 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 -1.9549 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 -0.3666 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 3.1227 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 1.7514 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 1.7548 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -1.1771 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8646 -2.7692 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 2.8270 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -0.9140 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 -2.3489 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -2.5030 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3979 1.1977 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 16 1 0 0 0 0
6 30 1 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
9 35 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+
4.3 InChlKey
UBTOEGCOMHAXGV-YCRREMRBSA-N
4.4 Canonical SMILES
CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
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
