3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
0.2178 1.3661 1.7775 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 -2.9120 0.3572 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 0.3107 -0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2827 0.7336 0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6854 -1.0341 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 2.3071 0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -1.0819 -2.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 2.0794 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 -1.3044 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 -3.2421 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -3.1521 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 -3.5890 1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 -0.7960 1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 0.1229 0.7239 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7516 -0.0734 -0.7738 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9140 0.9885 1.3574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3154 -0.5619 -1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5414 0.3905 1.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9658 -0.6144 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 0.4799 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4562 1.3416 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 1.9412 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 2.8468 -0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7249 3.4530 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -0.8536 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 0.8623 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 1.0694 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -1.5697 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 -0.6206 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 0.3839 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -1.2891 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4145 0.8544 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -1.8797 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 2.2915 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 0.7501 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4472 2.1462 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 1.1188 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 2.5089 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -1.1034 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 3.6463 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 2.6720 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6041 4.0922 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 4.0541 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 2.6789 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 -4.1861 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 2 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 39 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 13 1 0 0 0 0
10 45 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,4R)-4-hydroxy-N-sulfooxypentanimidothioate
4.2 InChl
InChI=1S/C11H21NO10S2/c1-5(14)2-3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h5-6,8-11,13-17H,2-4H2,1H3,(H,18,19,20)/b12-7+/t5-,6+,8+,9-,10-,11-/m1/s1
4.3 InChlKey
ILTFVMUFIPWFNK-MKEGXBKVSA-N
4.4 Canonical SMILES
C[C@H](CC/C(=N\OS(=O)(=O)O)/S[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O
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
