3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
-1.9128 0.6761 1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -1.0356 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 3.0138 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 2.7258 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.6426 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 0.5750 2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 -2.2692 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 1.8635 -1.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5402 2.3180 -0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7742 1.2060 -0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9426 1.1899 0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0681 0.1322 0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2478 1.6662 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -2.4163 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -2.1113 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2533 -2.7379 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -1.7581 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 -3.0092 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -1.5324 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 -3.3067 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2084 -0.3494 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -2.1760 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 0.9907 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 2.1815 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 3.5207 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 1.1904 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 3.1943 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 1.9809 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 0.3679 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -0.1536 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 2.0375 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 2.4537 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 -3.2627 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 -1.5519 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -2.9802 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -1.2779 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 -3.6164 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 -1.9012 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 -2.5839 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -0.8818 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 3.6260 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 1.9460 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -2.1469 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -3.8655 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -1.3879 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -2.4444 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4627 0.2300 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 -4.2031 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1070 -3.5145 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -0.2926 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 -0.5329 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 0.9675 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5588 1.1491 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 0.8957 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 2.2144 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.0370 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 4.3315 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 3.5395 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 3.7161 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 41 1 0 0 0 0
4 9 1 0 0 0 0
4 42 1 0 0 0 0
5 10 1 0 0 0 0
5 47 1 0 0 0 0
6 13 1 0 0 0 0
6 54 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate
4.2 InChl
InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-14(20)25-18-17(23)16(22)15(21)13(12-19)24-18/h13,15-19,21-23H,2-12H2,1H3/t13-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
HABWUWJGNVZVPU-SOVHRIKKSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCCC(=O)O[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
