3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
0.6738 -1.6679 -0.4780 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 0.5539 -0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7997 -1.3412 -0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 1.4859 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -2.7828 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 3.2507 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 -0.7240 0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5667 0.7327 -0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4145 -1.5187 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2131 1.3425 0.1945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1245 -0.7704 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0601 2.7570 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -0.5383 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -1.0630 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 -0.1181 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -0.6558 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6335 0.2631 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0180 -0.2375 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1101 0.7523 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4850 0.2796 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7772 -0.7839 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7283 0.7875 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -1.7077 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 1.3882 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 -0.7257 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 3.4282 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 2.7572 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 -0.4440 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 0.4496 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 -1.1670 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 -2.0575 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 0.0079 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 0.8719 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 -1.2830 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 1.4476 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 -0.7991 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 -1.6435 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 -2.6222 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4701 1.2618 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 0.3735 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2096 -1.2143 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0416 -0.3814 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 4.1489 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9088 1.7343 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1075 0.8809 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7317 -0.6875 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5301 0.1742 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2504 1.0007 0.1506 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 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 34 1 0 0 0 0
4 8 1 0 0 0 0
4 35 1 0 0 0 0
5 9 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
CGVLVOOFCGWBCS-RGDJUOJXSA-N
4.4 Canonical SMILES
CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCS[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
