3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-1.4788 -2.0703 1.5456 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -0.7913 1.3184 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 0.0875 -1.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 -0.2311 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 0.9908 -2.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 2.4243 -0.9214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -2.6009 -0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0044 1.5361 0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -0.7432 -0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -1.9457 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 1.0229 -0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 0.9988 1.7618 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0512 -2.0999 -0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4549 -2.0658 -0.5504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1378 -0.7137 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 0.0697 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 -0.2146 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -1.3942 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 0.5933 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 1.3050 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 -2.2282 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 -2.0163 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 0.3662 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 0.6049 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 0.4746 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 2.1240 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8783 -0.6232 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 0.6761 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 1.1464 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 1.9147 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 3.4031 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 -2.8087 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -2.8519 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 -1.0854 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7883 -2.1990 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 -1.6358 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 0.9823 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4767 1.4477 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -2.9684 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 -1.6930 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 1.7884 -3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 -0.6083 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 1.8557 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 2.1983 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8439 -1.4489 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8533 -0.1338 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7547 -0.9924 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 1.7389 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 0.1843 -2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 0.2562 -3.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 2.2292 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8407 0.9889 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 0.7525 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 1.8296 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 2.7467 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 0.9924 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 3.3709 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 4.2746 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 3.5556 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 41 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 23 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 36 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 43 1 0 0 0 0
12 24 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1
4.3 InChIKey
JYXACOFERDBGGQ-RHSMWYFYSA-N
4.4 Canonical SMILES
CC(C)NC(=NC(C)C)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
4.5 Isomeric SMILES
CC(C)NC(=NC(C)C)SCC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)COC(=O)C)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)
