3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
0.2452 -1.5302 1.5999 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 2.6604 0.5460 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -0.2570 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2211 -0.7692 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 1.1767 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 -0.9481 2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 1.2834 -2.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 -2.7799 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 1.0353 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 2.9341 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 3.2438 1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 3.0458 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 0.5820 1.0482 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 -0.0781 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6238 0.1860 -0.9781 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9105 -0.9477 1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1806 0.6798 -1.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5039 -0.4043 0.8961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7670 0.8365 -2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -0.7084 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 -1.6343 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 -2.0431 -0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7523 -2.9204 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -2.6430 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 0.8699 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 -0.7325 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 -1.9804 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 1.6522 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 0.5659 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 1.5680 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 -0.1173 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4870 -0.7995 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 0.8534 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 -1.4171 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 -2.5234 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -1.1410 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 0.6299 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 -1.1565 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 -3.8386 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 -2.1627 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 -3.3191 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 -1.7444 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 2.4614 0.4497 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 37 1 0 0 0 0
8 22 1 0 0 0 0
8 40 1 0 0 0 0
9 13 1 0 0 0 0
10 43 1 0 0 0 0
13 20 2 3 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 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 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] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
4.2 InChl
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
4.3 InChlKey
MYHSVHWQEVDFQT-ILPXZUKPSA-N
4.4 Canonical SMILES
C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
4.5 lsomeric SMILES
C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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
