3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
1.0795 1.7596 0.9147 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 3.7875 -0.3641 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 -1.0824 -2.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -2.8099 -0.7152 O 0 5 0 0 0 0 0 0 0 0 0 0
3.8752 -1.7186 -2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 0.1004 -2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 -1.5546 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 -4.8365 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -3.4930 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 0.1589 -1.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 1.0695 -0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 0.3798 0.9514 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.8033 -0.5793 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 1.5079 0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3899 2.8764 1.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 1.5354 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1754 1.2254 -1.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4929 -0.1266 -1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -0.4678 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 0.0579 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 1.3179 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -0.5546 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 -1.8041 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 0.5223 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 0.4682 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 0.3209 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8376 1.2590 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 1.5802 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 1.1901 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 2.1520 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7386 2.1135 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 -2.6576 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 2.7388 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -2.1690 2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 -3.2063 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 -3.6773 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3179 2.6160 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 2.2578 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 1.8732 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 2.1719 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 1.1822 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3814 1.3732 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 -1.4974 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -0.7803 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2002 -0.4184 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1693 1.2299 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1552 1.1501 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0711 2.8631 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5752 2.8023 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 3.0235 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 -1.4623 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -1.6562 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -3.0041 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 -2.5010 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -3.4338 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 -4.1295 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 3.7465 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7144 2.2116 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 -5.4768 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 33 1 0 0 0 0
2 37 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 36 1 0 0 0 0
8 59 1 0 0 0 0
9 36 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 42 1 0 0 0 0
12 22 1 0 0 0 0
12 26 2 0 0 0 0
12 27 1 0 0 0 0
13 25 2 0 0 0 0
14 28 1 0 0 0 0
14 37 2 0 0 0 0
15 37 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 33 2 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
M CHG 2 4 -1 12 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChI
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1
4.3 InChIKey
ORFOPKXBNMVMKC-DWVKKRMSSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
4.5 Isomeric SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)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)
