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
-0.1290 0.7411 1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 -1.7492 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 0.9197 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.7506 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 3.4121 0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 -3.5034 2.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -1.5292 -2.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8598 1.4326 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 5.3813 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8981 1.0333 -0.2054 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1426 -1.0109 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 -2.8927 0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4172 -0.0635 -0.5797 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.0864 -1.0201 -0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0054 -1.5114 0.8115 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3610 0.4713 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0593 1.2815 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2348 -0.6146 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2943 2.7386 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 -3.7706 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 -1.9289 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 1.3767 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 -0.5820 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -5.1522 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -2.7041 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2273 1.8112 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 4.7414 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 0.6289 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -1.6207 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 0.8010 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -1.4486 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 5.3199 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0079 -0.2379 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -1.1950 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 -1.4554 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 0.5711 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 1.2744 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -0.9269 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 2.7928 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 3.2208 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 -3.2140 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -5.1034 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -5.7834 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -5.5917 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 -2.1459 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9652 -2.8514 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -3.6836 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6864 2.5987 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 2.2115 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 0.9566 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 1.4574 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -2.5661 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 1.7590 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 -2.2798 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 4.7995 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 6.3782 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 5.2355 -0.2735 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 22 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 27 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 33 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 25 1 0 0 0 0
22 26 1 0 0 0 0
23 28 2 0 0 0 0
23 29 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 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 33 2 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 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-(4-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)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18-,19-,20+/m1/s1
4.3 InChlKey
IMQGAARHTLJIRK-WAPOTWQKSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=C(C=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=C(C=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
