3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.5350 -1.6757 -0.7698 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 -0.3625 -1.7455 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1284 -2.4803 1.2275 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 2.6105 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 1.6758 0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 -0.0467 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 1.1997 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 3.0957 0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 0.3947 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 1.0091 -0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 1.9001 0.6144 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 -1.5958 -0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 1.3213 -0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -3.9431 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -0.1027 -1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6936 1.1562 -1.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4990 1.6166 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -0.3251 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 -2.4882 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -1.6648 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 0.4209 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 1.0474 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 -2.4922 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 0.8682 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -2.0967 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 -0.7982 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 -0.5062 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7073 0.2170 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 -0.7869 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2198 0.2282 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -2.6890 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4322 1.1263 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 4.1664 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 -0.1226 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 1.7975 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 -3.4362 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -2.7232 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 0.8660 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0419 -3.4663 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 -2.7388 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 2.2224 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4630 -0.1098 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8334 1.0858 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 0.3289 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -0.6903 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 1.8613 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 5.1024 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 4.2069 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 4.0525 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -4.1100 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 -4.7621 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
2 32 1 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 38 1 0 0 0 0
11 24 2 0 0 0 0
12 27 1 0 0 0 0
12 31 2 0 0 0 0
13 28 1 0 0 0 0
13 32 2 0 0 0 0
14 31 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
29 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
32 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 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-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1
4.3 InChIKey
KMIPKYQIOVAHOP-YLGJWRNMSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
4.5 Isomeric SMILES
CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)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)
