3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-1.7741 -1.7382 0.4463 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 0.5507 0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8804 -1.1725 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5568 1.6475 -0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 -2.7171 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 3.2301 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -0.6055 -0.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5531 0.8426 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5070 -1.4598 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1753 1.3916 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1860 -0.7698 -0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9529 2.7935 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -0.6659 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 -1.2198 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 -0.3175 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -0.8359 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 0.0526 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -0.4720 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0908 0.4355 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.0736 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6243 0.7822 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.3214 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -0.6482 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7067 0.8930 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 -1.6480 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 1.4391 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -0.7259 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6854 3.5061 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 2.8010 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 0.3390 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 -0.6015 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 -1.2968 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -2.2287 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 0.6886 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -0.2180 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 -1.8486 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 -0.9193 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 1.0752 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 0.0965 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9401 -2.0938 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4259 1.6108 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8122 -3.2400 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 -1.4876 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9662 -0.5347 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9283 1.4559 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.4821 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4408 -0.1029 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5959 -1.1051 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 2.5882 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6639 0.7735 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4606 1.8231 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1826 -0.7054 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7698 0.9666 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9757 0.3575 1.3415 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 40 1 0 0 0 0
4 8 1 0 0 0 0
4 41 1 0 0 0 0
5 9 1 0 0 0 0
5 42 1 0 0 0 0
6 12 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-22-16-15(20)14(19)13(18)12(11-17)21-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16+/m1/s1
4.3 InChlKey
WXUWOACRYZHYQL-LJIZCISZSA-N
4.4 Canonical SMILES
CCCCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCS[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
