3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
1.3388 -0.3690 -1.5670 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 2.0957 -0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5812 -0.2814 2.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.9139 -1.4953 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5562 2.6782 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 0.6263 0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 -0.8110 -0.1288 N 0 3 0 0 0 0 0 0 0 0 0 0
3.6537 -0.2848 0.9416 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6080 0.7287 0.9998 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 -0.8215 0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6667 -0.4358 -0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0845 -1.4316 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1658 1.0255 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -0.2358 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 0.8898 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -0.6763 0.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5570 -2.1333 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 -1.5019 -0.4144 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3015 -2.1405 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -1.7518 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 -0.8381 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 2.3005 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -0.1812 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 0.6354 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -1.2016 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 -0.7589 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 -2.1631 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 -0.0637 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -2.6283 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 -2.8963 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 -1.4314 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -2.4447 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 -2.7777 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1768 -2.2843 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -2.4860 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 -2.7572 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8145 -1.5921 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -0.0487 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3307 -1.5983 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -0.4201 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4100 -0.3179 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 1.1995 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 22 1 0 0 0 0
5 22 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
14 15 2 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
M CHG 2 4 -1 7 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
4.2 InChI
InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1
4.3 InChIKey
MRMBZHPJVKCOMA-YJFSRANCSA-N
4.4 Canonical SMILES
CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])C(C)O
4.5 Isomeric SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)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)
