3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.4078 1.6016 -1.9718 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -0.4368 -0.7075 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 0.7654 2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 0.2719 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 0.1295 2.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5411 -1.8181 1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 1.8346 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1112 -1.5447 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 1.1177 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 1.8679 -0.6308 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -2.9733 -0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 2.2247 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2511 2.3316 0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8140 1.2872 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 0.2909 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 0.2514 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 1.0388 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5687 -0.5781 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -0.6056 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 1.6564 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 1.1598 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 -0.3410 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 -1.4267 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 0.6790 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 -1.6230 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -2.0029 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -2.3976 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -2.7605 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 3.0860 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 3.3123 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 1.9118 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 0.4140 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 1.6874 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 -1.1545 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 -1.2886 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4022 1.8837 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 1.0737 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8114 -0.4309 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9900 1.3708 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9664 0.1755 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8515 1.2182 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 -1.1973 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0446 -1.8721 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -2.5806 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -3.2295 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 33 1 0 0 0 0
11 27 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1
4.3 InChIKey
UQLLWWBDSUHNEB-CZUORRHYSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O
4.5 Isomeric SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=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)
