3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
1.5002 0.5224 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -2.1995 -1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 -0.8731 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 3.2575 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 1.0003 -0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2973 -0.9602 0.3899 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6685 2.3506 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -0.8615 -0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1206 -0.0687 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1682 -0.7714 0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6274 1.0547 0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1624 2.2805 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 0.1059 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 -2.1941 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 -0.0415 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 -2.4011 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 -1.3103 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 1.1093 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -0.3834 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 0.2647 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 -1.5273 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 1.3470 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3329 2.0558 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 2.7096 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 -2.6007 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -0.3213 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 1.0417 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -3.0036 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 -3.3954 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 2.8645 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 -1.4732 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 2.5263 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 3.1721 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 25 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 18 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 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 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
M CHG 1 6 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
4.2 InChI
InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1
4.3 InChIKey
JLEBZPBDRKPWTD-TURQNECASA-O
4.4 Canonical SMILES
C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N
4.5 Isomeric SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
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)