3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.3995 -1.2986 2.7486 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 0.8798 -1.6011 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 -1.4785 -2.3245 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7511 0.3290 2.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -1.0317 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 0.9172 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 2.8665 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 0.4941 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 1.0796 0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 1.1921 0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 -0.7181 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 1.9239 -0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9986 0.0752 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -0.0321 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6759 1.8640 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7179 0.9799 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 0.9638 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -1.3064 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 0.0323 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 1.7621 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 0.9810 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -0.3901 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 1.5101 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 -1.4162 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 2.8694 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 -1.8980 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 -1.9292 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 -2.8924 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 -2.9237 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -3.4053 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 2.9076 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 -0.9529 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 2.8222 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 1.9528 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 1.1105 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 0.5088 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -1.2413 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -1.9667 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 -1.7995 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 0.3381 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 -1.0074 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7234 2.8691 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 3.3139 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 3.5103 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -3.2779 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -3.3239 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -4.1786 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 27 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 40 1 0 0 0 0
11 22 2 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChI
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
4.3 InChIKey
UIOFUWFRIANQPC-JKIFEVAISA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
4.5 Isomeric SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)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)
