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
1.3203 -1.3488 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 0.8897 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 0.5598 0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 -1.9162 -1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -4.0751 0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 3.2253 1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7020 -1.6337 -0.4410 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.0337 0.5193 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 2.1127 -0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 -0.4482 -0.4480 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2603 0.8340 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4296 0.1531 -0.6396 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6185 -1.2889 -0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2883 -2.0461 -0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0132 -0.0567 0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4112 -3.4523 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4851 3.1983 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 0.3123 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 4.4077 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -0.9948 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 1.3697 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -1.2471 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 1.1174 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -0.1910 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 1.0339 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 0.1737 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 -1.2816 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.1336 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -0.1596 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 -3.4301 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 -4.0668 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 2.1932 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7715 0.8789 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8271 -2.7586 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -3.5385 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 5.2158 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 4.7421 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 4.1622 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -1.8304 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 2.3902 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -2.2786 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 1.9651 -0.3635 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,5S,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-DHGKCCLASA-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
