3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
3.2609 0.3113 -0.2621 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -1.8660 0.6601 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 1.3751 1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 1.6821 -0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 0.9699 2.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 -1.2877 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -0.3036 -1.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 0.4551 1.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5864 0.4096 -0.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7051 0.8205 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0686 0.0333 -0.0661 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4926 -0.1606 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8774 0.0261 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 1.9332 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -2.7454 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 2.5658 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 -4.2189 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.5104 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 -0.3260 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 1.8207 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5588 0.7013 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 -0.2007 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 -0.7211 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 1.0069 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 2.2715 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 2.3227 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 1.2129 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 -1.8931 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 2.6041 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 1.8206 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 -2.3589 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -2.6295 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -1.1744 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 2.7178 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 1.9528 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2474 3.5458 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -4.3733 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 -4.6919 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -4.7420 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
4.3 InChlKey
BTOYCPDACQXQRS-LURQLKTLSA-N
4.4 Canonical SMILES
CCSC(C(C(C(C(CO)O)O)O)O)SCC
4.5 lsomeric SMILES
CCSC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)SCC
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
