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
-1.2930 1.3463 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -1.5118 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 0.1976 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 1.2297 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 4.0383 0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 -3.0038 2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6855 -1.0738 -2.2687 O 0 5 0 0 0 0 0 0 0 0 0 0
1.5007 -1.0794 -2.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -2.2617 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 -0.7073 -1.6831 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6503 -0.9851 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4869 -0.5782 -0.8117 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0785 0.8205 -0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0022 1.8233 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6268 0.1005 0.7511 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5986 3.1775 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 -3.1629 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 0.5921 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -4.4225 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 0.1588 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 1.4405 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 0.5766 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 1.8585 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 1.4264 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 -1.0974 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -0.6189 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 0.7795 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 1.9910 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -0.2027 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 3.0901 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 3.6342 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 -2.4788 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 -1.4903 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 0.5646 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 3.6178 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -5.0418 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -4.9827 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 -4.1759 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 1.8315 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 0.2623 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0939 2.5249 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 1.7533 1.2832 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 20 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 1 0 0 0 0
18 21 2 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 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 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-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-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)23-9-5-3-2-4-8(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
PXMQUEGJJUADKD-KSTCHIGDSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=CC=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=CC=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
