3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.6627 0.6681 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -1.3629 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 -0.8920 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -1.1431 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 3.1293 0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 0.4026 1.1485 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.1328 0.9700 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 0.4850 0.0590 N 0 3 0 0 0 0 0 0 0 0 0 0
3.4830 -0.3959 -0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9725 -1.3006 0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8019 0.9414 -0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5880 -0.7391 0.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6970 1.9237 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -0.9089 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -0.9909 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 -0.3692 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -0.5273 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 0.0945 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 0.0153 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 -0.3150 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -2.3571 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 1.4057 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.8826 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 2.1462 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 1.5468 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -0.9429 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -1.6970 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 3.4935 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -1.4259 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 -0.3048 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -0.6087 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 0.5111 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
M CHG 2 6 -1 8 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
4.2 InChI
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
4.3 InChIKey
DUYYBTBDYZXISX-UKKRHICBSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)