3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-1.5977 -0.4944 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 2.2382 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 0.0567 -0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 0.9301 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 -2.6379 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 2.7157 -1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.9100 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3920 0.1508 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -4.7702 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.1476 0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 1.5991 -0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7466 0.1241 -0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0400 1.7445 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3656 -0.6569 -0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0519 0.8596 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0727 -2.1530 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 2.7532 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -0.4862 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 0.5436 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3029 3.3890 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 -0.4927 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -3.9758 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 0.6689 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 -4.3443 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 2.0774 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -0.2699 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 1.4577 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -0.3013 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.2127 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 -2.6703 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 -2.3478 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 3.2509 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 3.7223 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6317 2.6379 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 3.8029 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 4.2019 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 0.5324 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 -0.9729 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -1.0621 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 0.0171 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4984 0.3619 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7620 1.7092 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -4.1371 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -5.4128 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 -3.7841 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 22 2 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-aminooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H21NO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5,15H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
4.3 InChlKey
ZRAWPYYLRZSVEU-DHGKCCLASA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N)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)OC(=O)C)N)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
