3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-3.0397 1.2281 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 0.7877 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9219 -2.7707 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0256 -0.8857 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8978 3.2326 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -1.8072 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -1.9480 -0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 -1.0740 0.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7232 -1.5271 -0.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7244 -0.5046 0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3825 0.9023 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0776 0.3797 -0.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2871 1.9671 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 1.9165 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 2.3168 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 1.1992 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 1.6336 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 -2.2369 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 0.5064 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 0.8761 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9908 -0.2215 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -3.1899 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3758 0.1860 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3635 -0.9664 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 -1.1534 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9120 -1.7146 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7253 -0.5348 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 0.9669 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1796 0.4510 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 1.7941 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 1.9923 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 -2.3202 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 2.7562 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 1.6793 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -2.6274 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 2.5621 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 3.2188 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0474 -0.8192 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 0.9196 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 0.3089 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 2.5131 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 1.9278 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 0.2212 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 -0.3793 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 1.7598 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 1.1784 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 3.8946 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0548 -0.5029 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6567 -1.1137 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -2.8127 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -3.2886 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 -4.1708 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3108 0.5114 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7464 1.0368 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0354 -1.8189 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4719 -1.3002 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3482 -0.6538 0.7667 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 35 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 47 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 32 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 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 33 1 0 0 0 0
14 34 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 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 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-nonoxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C17H33NO6/c1-3-4-5-6-7-8-9-10-23-17-14(18-12(2)20)16(22)15(21)13(11-19)24-17/h13-17,19,21-22H,3-11H2,1-2H3,(H,18,20)/t13-,14-,15-,16-,17-/m1/s1
4.3 InChlKey
CTRCWYGGVOETGG-WRQOLXDDSA-N
4.4 Canonical SMILES
CCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C
4.5 lsomeric SMILES
CCCCCCCCCO[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
