3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-5.0594 -0.8394 -0.6526 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 4.6427 -1.1058 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -2.7723 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 -1.9419 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 -1.4446 -1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7831 0.4121 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 0.3439 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 -1.0909 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -4.0660 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -3.6379 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -0.6595 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -0.1311 0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 0.2414 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 3.1752 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 5.4491 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 0.0792 1.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6589 -0.7719 0.9683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4889 -1.6636 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 1.5635 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 0.3541 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 0.9704 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 -1.8125 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 2.3945 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8799 -1.1915 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 -1.7374 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 2.9810 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 -3.2437 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 4.3971 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 -0.1193 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -1.2950 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 1.7599 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 2.0207 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 2.0773 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 -0.0318 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 -1.7071 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 -1.1467 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 -0.1684 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -1.7763 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -0.7233 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 -2.3828 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 -2.0625 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 2.5591 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3077 -4.9811 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 5.3470 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 6.3779 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 18 2 0 0 0 0
4 35 1 0 0 0 0
7 20 2 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 27 1 0 0 0 0
9 43 1 0 0 0 0
10 27 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 21 2 0 0 0 0
14 23 1 0 0 0 0
14 28 2 0 0 0 0
15 28 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 2 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
4.2 InChI
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
4.3 InChIKey
WZPBZJONDBGPKJ-VEHQQRBSSA-N
4.4 Canonical SMILES
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N
4.5 Isomeric SMILES
C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C2=CSC(=N2)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)
