3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
1.4145 -0.4955 -2.2623 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 1.9291 0.5556 S 0 0 1 0 0 0 0 0 0 0 0 0
3.9067 0.2750 1.1783 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -0.9467 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 -4.3092 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -2.9374 1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -2.4295 -3.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -1.9162 2.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 0.0732 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 3.0423 -0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -1.2586 1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 0.8938 2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 0.8684 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 1.2913 -0.5897 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 -2.9128 -0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3907 -2.6888 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4886 -2.4241 -1.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9369 -1.2493 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0683 -1.0074 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5470 -1.0307 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 1.1315 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 2.2331 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 3.4767 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 3.2311 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 2.7326 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 2.5327 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 1.8955 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -2.4253 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -3.4081 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3449 -3.1312 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 -0.5478 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -0.2954 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -1.2166 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1863 -0.0093 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 -4.4186 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -3.8436 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -2.1019 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 2.5051 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 1.8623 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 3.9201 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 4.2246 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 4.1821 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 2.5374 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 3.4521 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 1.7897 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -1.7343 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 3.4779 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 1.7999 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 1.1803 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 1.5806 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 2.8911 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -1.8607 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 2 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 20 1 0 0 0 0
8 46 1 0 0 0 0
9 14 1 0 0 0 0
11 52 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate
4.2 InChl
InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1
4.3 InChlKey
HUCGRJSHMZWRQQ-PWGYDFSISA-N
4.4 Canonical SMILES
CS(=O)CCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](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
