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
0.2338 -1.5621 1.5932 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 2.6673 0.5598 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 -0.2851 -0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -0.8488 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 1.1203 -1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 -1.0196 2.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.2804 -2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -0.8402 -1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 1.0409 0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 2.9620 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 3.2400 1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 3.0500 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 0.5709 1.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 -0.1433 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6412 0.1355 -0.9591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9070 -1.0060 1.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2040 0.6462 -1.0910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5076 -0.4451 0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7978 0.8183 -2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -0.7205 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4525 -1.6315 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 -2.0282 -0.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7697 -2.8905 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 -4.1109 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 0.7935 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -0.7840 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -2.0368 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 1.6163 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 0.5228 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 1.5505 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -0.1314 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -1.6775 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 1.1011 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 -1.5570 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -2.5274 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.1121 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0922 0.6291 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 -2.5272 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 -2.4881 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -1.1039 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -4.6847 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 -4.5563 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 2.4943 0.4538 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 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 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] (1E,3S)-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)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1
4.3 InChlKey
MYHSVHWQEVDFQT-QSKOKFRPSA-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](C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
4.6 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
