3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.1611 -0.1614 -1.6906 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 3.0433 1.4998 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 -1.9225 2.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 0.4522 3.2492 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3077 -1.4215 3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 -2.0606 0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2094 -1.8825 -2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -1.2625 0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 0.2230 0.0670 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5269 -1.1747 -0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -0.5900 -1.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 1.9061 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 4.1040 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -1.6399 -0.6614 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4107 -2.0387 -0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8982 -1.7900 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 0.0557 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.5793 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 0.1459 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 0.8181 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 0.9955 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 2.4825 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 0.4517 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9007 2.7724 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4344 1.5295 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -1.1134 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -0.5089 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7670 -0.9176 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -1.2829 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8035 -1.7125 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 -0.2872 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 1.0377 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 1.4469 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8108 3.0121 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 -2.1302 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 -2.4867 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 -3.0930 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.1511 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -0.5636 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 0.8002 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 1.8630 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 2.7839 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 2.9835 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 -0.4624 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4837 2.9162 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0069 3.6868 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2437 1.5996 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5024 1.3845 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 -1.7133 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6240 -1.3690 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 -2.7928 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 0.9315 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 -1.4112 -4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -3.1371 -3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0889 -2.0736 -2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5247 4.9393 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2457 4.1276 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
6 29 2 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 26 2 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 44 1 0 0 0 0
11 31 2 0 0 0 0
12 32 1 0 0 0 0
12 34 2 0 0 0 0
13 34 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 27 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
M CHG 2 4 -1 9 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
4.2 InChI
InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1
4.3 InChIKey
DKOQGJHPHLTOJR-WHRDSVKCSA-N
4.4 Canonical SMILES
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]
4.5 Isomeric SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)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)
