3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.5586 0.8986 -2.0988 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0436 -1.5788 -0.4902 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 3.3320 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 0.7594 2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8654 -0.3485 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 0.1273 2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 1.1153 0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 -1.9676 2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 -2.1827 -0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 0.8095 0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 1.3479 -0.7677 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0943 -0.1389 -1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 2.0023 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4526 1.7713 -0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5039 1.1137 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -0.0412 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -0.2626 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.3298 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -1.1278 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 0.9577 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -0.7600 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 4.3199 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 0.2877 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 -1.1154 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5405 -2.1493 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 -0.9953 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 -3.3375 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -3.1667 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 2.6293 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 1.1804 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -0.4239 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 1.1708 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -1.9520 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -1.5652 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 5.2618 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 4.4684 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 4.0403 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 0.2557 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 0.8964 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 -0.3111 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -2.0626 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6994 -4.2703 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3002 -3.8984 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0567 -0.4555 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9150 0.8370 -1.2568 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 24 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 26 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 26 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 29 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 31 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
20 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
4.3 InChIKey
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
4.4 Canonical SMILES
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
4.5 Isomeric SMILES
CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
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)
