3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.1669 0.9861 -2.2075 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 -0.3832 -0.0503 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 -1.7555 0.4402 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -3.5896 1.6752 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 2.2563 2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 3.1799 2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 0.9999 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 1.3639 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7846 0.7396 -1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0702 -2.5971 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3458 -1.7992 -1.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 2.1292 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 1.0483 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5175 -0.5532 -1.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 0.7548 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7997 -2.9810 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -5.2818 0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 2.3592 -1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0141 2.2562 -0.4447 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2128 2.2489 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 1.8851 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 1.5477 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 1.3141 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 1.3412 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 1.9400 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 0.7365 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5746 -0.5554 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6663 -0.3540 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 -1.8364 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 -0.8161 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 0.4881 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -1.9387 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3153 -1.4395 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6265 1.6021 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 -3.9836 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8803 -1.9642 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8205 0.6512 -2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4065 3.3569 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 3.1596 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 2.1856 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.4450 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.4031 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 1.9844 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 1.6265 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 3.2611 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 -1.1758 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2432 -2.2736 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0206 -0.7069 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1474 1.8150 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1126 2.5163 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3718 1.3579 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5048 0.0253 -3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7297 0.2437 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0340 1.6567 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 -5.5579 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -6.0266 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4319 -2.9106 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
3 30 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 20 2 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 36 1 0 0 0 0
10 57 1 0 0 0 0
11 36 2 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 42 1 0 0 0 0
14 27 2 0 0 0 0
15 28 2 0 0 0 0
15 31 1 0 0 0 0
16 29 1 0 0 0 0
16 35 2 0 0 0 0
17 35 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
29 32 2 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 46 1 0 0 0 0
33 36 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
37 52 1 0 0 0 0
37 53 1 0 0 0 0
37 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1
4.3 InChIKey
XDZKBRJLTGRPSS-BGZQYGJUSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O
4.5 Isomeric SMILES
CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=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)
