3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
4.3759 -2.8607 0.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -1.2636 1.0217 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 2.5640 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 2.0851 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 0.5101 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 0.0327 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 0.5146 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 1.4084 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 2.3920 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 0.3141 1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5689 1.5738 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8682 1.7394 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -0.3919 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 -2.2411 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -1.6662 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 1.6830 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 1.4114 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3725 0.0641 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -0.0155 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 -1.0009 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 -0.3008 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 -2.3150 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -1.6150 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 -2.6221 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 0.4445 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 2.3811 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5495 1.0672 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 -3.2486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 -2.3136 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 1.5863 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 2.2823 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 3.3332 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -0.7725 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 0.4568 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 0.8252 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8705 -3.0993 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8510 -1.8554 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 -3.6456 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
4.3 InChIKey
QYIYFLOTGYLRGG-GPCCPHFNSA-N
4.4 Canonical SMILES
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
4.5 Isomeric SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl
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)
