3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.1679 1.1445 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 -1.1725 1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 -0.3744 -1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.8665 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 -2.7314 1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 3.5853 0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 4.3746 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -1.9947 -0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 0.0973 0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 0.1829 0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 0.8273 -1.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -0.1670 -0.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4931 -0.6742 0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0307 -1.0625 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5692 0.3167 -0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4215 -0.5319 -0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1264 1.7369 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 2.0488 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -1.4563 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 -2.9105 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 3.4607 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 0.3621 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -4.1953 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -0.1059 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 -0.7232 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 -2.0670 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 0.1276 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 0.4497 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -2.2296 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 2.5106 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -2.4264 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 -1.6061 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -0.2843 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 0.4534 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 -4.9692 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -4.0361 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 -4.5336 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 -1.4749 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1166 -0.1561 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9922 0.3842 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 0.9901 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 1.0579 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 4.5206 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 20 2 0 0 0 0
6 21 1 0 0 0 0
6 43 1 0 0 0 0
7 21 2 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 22 2 0 0 0 0
10 22 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
4.2 InChI
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
4.3 InChIKey
ARAIBEBZBOPLMB-UFGQHTETSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N
4.5 Isomeric SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)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)
