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
-2.5000 -1.2861 -0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -0.6046 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 2.5890 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 0.5157 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -3.4629 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 2.0666 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1043 2.0740 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 1.0875 -0.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4370 1.3954 0.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3640 0.2575 -0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8366 -1.0894 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5867 -0.3224 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6689 -2.2616 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -1.9017 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 -2.1302 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 -1.1109 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -1.3238 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 2.4765 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 -0.3417 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4134 -0.6008 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 3.5293 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4163 0.3607 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 0.0841 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 1.1590 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 1.5944 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 0.2560 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -1.1274 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -0.3810 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 -2.3158 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7066 -2.1965 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 2.4444 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 -2.6671 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 -1.9896 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 2.7569 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 0.4814 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -3.1465 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 -2.0455 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 -0.0910 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 -1.1967 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -1.2319 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 -2.3479 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 0.6815 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 -0.4044 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -3.5060 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -0.4915 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7003 -1.6346 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 3.7346 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 4.4493 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 3.1811 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1484 1.3949 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3801 0.2661 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9130 0.1994 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 -0.9327 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5336 0.7834 0.3751 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 14 1 0 0 0 0
3 9 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 13 1 0 0 0 0
5 44 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 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 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14-,15-,16-/m1/s1
4.3 InChlKey
JXLKQDFJNOXCNT-OXGONZEZSA-N
4.4 Canonical SMILES
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C
4.5 lsomeric SMILES
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
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
