3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.6100 -0.9122 0.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 0.6119 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 1.6606 -0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 -1.0199 -1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 1.3591 1.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4860 -1.3180 0.4442 O 0 5 0 0 0 0 0 0 0 0 0 0
5.8560 0.7456 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 -0.1980 0.0577 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.4115 0.8861 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7565 -0.5900 -0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4222 1.3669 0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4712 -1.4226 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2049 0.4466 0.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7608 -2.8802 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 0.4130 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -0.8231 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8201 1.4482 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -1.0264 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 1.2448 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 0.0075 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 1.0385 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 -0.7035 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 2.4007 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -1.4146 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 0.7237 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 -2.9554 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -3.3760 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -3.4334 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 1.3115 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 -1.9016 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 0.4351 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -1.6477 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.4132 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -2.0044 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 2.0732 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
M CHG 2 6 -1 8 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9-,10+,11+,12-/m0/s1
4.3 InChIKey
YILIDCGSXCGACV-UOAXWKJLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)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)