3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
4.3141 0.5164 2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 -0.7465 -0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 3.1454 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 3.6192 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -3.7095 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 3.0768 -1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -2.7248 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 0.7835 1.0535 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3793 -0.4708 0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9557 2.0455 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8986 -1.7021 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -0.8791 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -1.0292 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 2.4537 -0.8717 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3547 -1.9725 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6628 0.0514 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -1.7810 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1045 -0.1665 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 -2.8301 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0877 0.8693 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6089 2.7443 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -3.6905 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5500 0.6875 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4894 1.7096 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 0.9805 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -0.2841 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 1.8855 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -1.4138 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -2.1476 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -0.8897 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.1019 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7659 -1.0044 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 -2.0162 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 1.6779 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -2.9571 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 -1.9567 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3156 1.0399 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 0.0364 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 -0.7883 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -1.8520 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 -0.1408 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4366 -1.1669 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 1.8690 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0305 0.8512 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 1.8777 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 3.5965 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -4.4616 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -4.1754 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 -3.1737 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 0.4654 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -0.9818 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6259 0.7488 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8831 -0.3174 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 3.9156 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 3.4098 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4676 1.6474 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5172 1.5321 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2074 2.7261 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 3.2539 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 50 1 0 0 0 0
2 9 1 0 0 0 0
2 51 1 0 0 0 0
3 10 1 0 0 0 0
3 54 1 0 0 0 0
4 14 1 0 0 0 0
4 55 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 59 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 21 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 41 1 0 0 0 0
18 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 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 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]decanamide
4.2 InChl
InChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-15(22)18(2)11-13(20)16(23)17(24)14(21)12-19/h13-14,16-17,19-21,23-24H,3-12H2,1-2H3/t13-,14+,16+,17+/m0/s1
4.3 InChlKey
UMWKZHPREXJQGR-XOSAIJSUSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)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
