3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.3188 1.4372 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 -0.8048 0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -0.4849 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 1.3991 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 4.1475 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3739 -3.1201 -1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 1.5103 0.3758 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.0335 -0.6582 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -2.0679 0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3002 0.3367 0.3374 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2944 -0.7617 0.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4138 -0.0822 0.8639 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6074 1.3695 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2677 2.1092 0.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0288 0.1083 0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3807 3.5441 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -3.1343 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -0.2834 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -4.3793 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 1.0119 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 -1.3745 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 1.2180 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4145 -1.1682 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 0.1280 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 -0.9227 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 -0.0966 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 1.8607 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 2.1240 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 0.1475 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 3.5783 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 4.1218 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -2.1845 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 -1.7231 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 1.1143 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 5.0604 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -5.1738 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -4.7087 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 -4.1781 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 1.8749 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -2.3856 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 2.2412 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -2.0412 0.1781 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 12 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 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 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
M CHG 2 7 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
OMRLTNCLYHKQCK-RKQHYHRCSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O
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-])CO)O)O
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
