3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-2.2742 -0.4568 -1.5048 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 0.2875 1.1837 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 2.2286 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 1.5206 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 1.3316 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 -0.3097 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 -2.8066 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 0.9199 -0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6840 0.5871 0.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8507 0.9123 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0890 0.6910 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -0.4608 0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0970 -1.7664 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 -1.0911 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -1.5871 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 0.2479 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 -0.4139 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 1.6606 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 1.7093 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 -0.7500 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -2.3183 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -2.4719 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 -0.6999 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 -1.7954 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 -1.3722 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -1.7489 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 2.1566 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 1.2948 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 2.2018 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 -0.0386 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -3.4881 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,4R)-1-(1,3-dithiolan-2-yl)pentane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C8H16O5S2/c9-3-4(10)5(11)6(12)7(13)8-14-1-2-15-8/h4-13H,1-3H2/t4-,5-,6+,7-/m1/s1
4.3 InChlKey
LOVIILREBFKRIA-MVIOUDGNSA-N
4.4 Canonical SMILES
C1CSC(S1)C(C(C(C(CO)O)O)O)O
4.5 lsomeric SMILES
C1CSC(S1)[C@@H]([C@H]([C@@H]([C@@H](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
