3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.0559 1.1961 1.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 -2.0994 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 0.4076 -1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 -0.0857 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 3.7450 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -3.7441 2.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 -2.2110 -1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6671 0.5816 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 5.4125 0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 -2.5869 -0.0518 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5135 -2.0470 -2.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 -2.4739 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -1.7319 -0.9680 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3224 -1.0996 -0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1932 -1.2165 1.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9853 0.2787 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9415 1.4014 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7719 -0.0321 0.9146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5648 2.7697 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 -3.6320 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -2.5661 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 0.4330 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 0.5531 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 -4.8014 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8555 -0.3591 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -3.6017 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 0.6761 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 5.0390 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 1.7775 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 0.1933 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 2.3300 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 5.9558 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 1.5379 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 -1.2566 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -1.1973 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 0.3234 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 1.4436 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 -0.0970 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 2.7842 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 3.0016 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -2.5177 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -4.6053 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -5.7035 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 -4.9630 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 -3.1547 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 -3.9804 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4580 -4.4356 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 1.5367 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0681 0.8309 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9408 -0.2415 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 2.4219 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 -0.4118 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 3.3781 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 5.6772 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 6.9835 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 5.9059 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3107 1.9684 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 23 2 0 0 0 0
9 28 2 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 29 2 0 0 0 0
23 27 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 30 2 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
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 33 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
M CHG 2 10 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-nitrophenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-8-6-5-7-14(15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18-,19-,20+/m1/s1
4.3 InChlKey
HANQNSOXWBEEGZ-WAPOTWQKSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2[N+](=O)[O-])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]1OC2=CC=CC=C2[N+](=O)[O-])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
