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
-0.1516 0.8494 0.3208 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2471 1.1452 -0.0354 S 0 0 1 0 0 0 0 0 0 0 0 0
2.0611 -0.5928 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 2.4904 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6833 -0.2049 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 2.5909 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5698 -2.8680 -0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.9502 2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 1.2326 1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 -1.5229 1.1918 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 1.3334 -0.3442 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3592 0.1799 0.5523 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4446 1.6778 -0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4021 -1.0118 0.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5662 0.4228 -0.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4948 -1.7989 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9372 -0.7244 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 -1.0164 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -1.2710 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8199 -0.0833 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 -0.3004 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 0.4226 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 1.1089 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 0.5253 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 2.1882 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -1.7144 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5010 0.0356 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 -1.1863 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -2.2159 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 2.7049 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 0.5851 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 2.1428 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 -1.9130 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -0.2037 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 -1.4970 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 -2.1573 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 0.1143 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5681 0.8168 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -3.3585 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -0.4879 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6022 -1.1663 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6362 1.1348 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9742 -0.5061 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0486 0.2284 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -1.6545 2.9660 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 9 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 45 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-5-methylsulfinylpentanimidothioate
4.2 InChl
InChI=1S/C12H23NO7S2/c1-22(19)5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)20-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7?,9-,10+,11?,12+,22?/m1/s1
4.3 InChlKey
UYHMVWFYYZIVOP-RUAQSNJLSA-N
4.4 Canonical SMILES
CS(=O)CCCCC(=NO)SC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CS(=O)CCCC/C(=N/O)/S[C@H]1C([C@H]([C@@H](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
