3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.3199 -2.0123 -0.6248 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.7884 -0.6506 -0.5090 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 1.3385 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.0311 -0.4248 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0577 2.8540 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 -0.6696 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0372 -0.3206 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 0.1646 0.8697 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -1.6228 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 0.5736 -0.9563 N 0 3 0 0 0 0 0 0 0 0 0 0
7.9671 -1.8890 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 -1.2768 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9497 -1.1818 1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7222 0.3583 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 0.9069 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 0.3263 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 -1.1636 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 1.0672 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 2.4211 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -1.3238 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 -1.8695 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 -0.4479 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 1.1698 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0966 -0.7240 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 -0.9333 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 0.7262 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1150 -0.3369 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 0.3089 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5914 1.2013 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4247 -0.8236 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8440 0.7983 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -1.6009 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -1.5818 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -1.6766 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -1.3141 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 -2.1714 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 0.9226 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 2.1502 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 -2.4382 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0280 -2.5681 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -0.8570 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 1.9910 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8352 -1.7582 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0182 1.2158 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 0.4344 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 2.0934 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 1.2854 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8774 -2.2521 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5357 -2.3582 -1.2991 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 24 1 0 0 0 0
2 31 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 30 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 36 1 0 0 0 0
10 18 1 0 0 0 0
10 22 2 0 0 0 0
10 23 1 0 0 0 0
11 30 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 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 34 1 0 0 0 0
17 35 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
31 47 1 0 0 0 0
M CHG 2 4 -1 10 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChI
InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1
4.3 InChIKey
FMZXNVLFJHCSAF-DNVCBOLYSA-N
4.4 Canonical SMILES
C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
4.5 Isomeric SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
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)
