3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
0.5825 -0.2026 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 0.2009 -2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -2.3589 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 1.9524 1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -0.4966 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 1.2170 -0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 1.4988 -3.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1797 -4.1894 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 1.9084 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -0.0510 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 0.3044 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 -0.3658 -1.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3145 0.7030 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3473 -1.5799 -0.7578 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8867 -1.2111 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0191 0.9937 0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1056 -0.8233 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 0.5983 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 1.2796 -2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 -3.5052 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.3209 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 0.0457 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 2.1844 -3.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -3.8187 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 -0.1234 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 3.3266 3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 0.1918 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 -0.7126 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 1.6540 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 -2.1958 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -2.0516 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 1.4457 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -1.6654 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9017 0.0417 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -0.2710 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 0.3017 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 -1.0419 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 0.4714 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 3.0463 -4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 2.5437 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 1.6500 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 -3.9768 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 -3.0012 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -4.7334 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 3.6146 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 4.2187 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 2.8881 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3058 0.4852 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 1.0224 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5589 -0.6935 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
10 25 2 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16?/m1/s1
4.3 InChlKey
OVPIZHVSWNOZMN-XIHUBIEQSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OC(=O)C)COC(=O)C)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
