3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
1.0924 0.6376 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -1.9031 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -2.9660 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 0.3998 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 2.8829 0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 -3.8498 -0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5832 0.2064 1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 5.0712 -0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7933 -0.9663 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -0.7490 -0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4370 -1.5790 0.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0037 -1.2913 -0.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2833 0.2111 -0.3345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1956 0.9276 -1.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7648 -0.6651 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -0.1594 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 -0.9342 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -0.4123 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5179 -0.1561 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 2.4436 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -3.1897 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 0.3741 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 -3.6979 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 4.2318 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8950 0.5842 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3549 4.5487 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 -1.0781 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -1.3802 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 -1.7033 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 0.6035 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 0.6062 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.3786 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 -1.3004 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 -0.4028 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 0.9163 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 -0.6598 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -2.0080 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -1.4492 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 0.2327 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 0.9163 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 -0.4422 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 2.9114 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 2.7325 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 -3.1581 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -3.6809 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 -4.7296 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -3.0861 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8685 1.5569 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7455 0.5672 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0208 -0.2192 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 4.0397 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 5.6270 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 4.2434 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 13 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
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-piperidin-1-yloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H27NO8/c1-10(19)23-9-13-15(24-11(2)20)16(25-12(3)21)14(22)17(26-13)18-7-5-4-6-8-18/h13-17,22H,4-9H2,1-3H3/t13-,14-,15-,16-,17-/m1/s1
4.3 InChlKey
BRDQWGWKVQRHOR-WRQOLXDDSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)N2CCCCC2)O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2CCCCC2)O)OC(=O)C)OC(=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
