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
0.0286 -0.2877 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 0.8753 -1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -2.2999 -0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 2.0137 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -1.0885 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 0.9190 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 2.0725 -2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 -3.9039 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 1.7415 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 0.4727 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -0.0596 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -0.0418 -1.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5965 0.6691 0.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0616 -1.2464 -0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7775 -0.9646 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6704 0.8950 1.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1022 -0.2619 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 0.1320 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 1.9906 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -3.4736 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 2.3260 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 -0.7710 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 3.1332 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 -4.1802 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 -0.5999 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 3.5141 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -1.5757 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -0.3941 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 1.6583 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -1.5896 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -1.9035 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3077 1.1572 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 0.7080 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -0.0888 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -0.7910 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 -0.7276 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 -1.7986 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 -0.4509 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 3.9237 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 3.5287 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 2.8051 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -4.4139 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -3.5539 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -5.1154 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 3.7654 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 3.2776 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 4.3723 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -1.1730 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9607 -2.5204 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -1.7318 -2.5853 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,6S)-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-OXGONZEZSA-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](O[C@H]1OC(=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
