3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
0.2983 -0.8199 2.4620 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.0226 0.4262 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2722 2.5205 0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -1.3572 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -2.1604 -2.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 0.0582 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 -0.7927 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 -1.5216 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -0.6840 1.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0043 1.3817 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1994 0.8867 0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 -0.0334 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3584 2.4097 -0.9723 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0340 1.5229 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 0.2454 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 -1.9952 1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1916 -1.8131 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4483 -1.5490 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -1.2050 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -1.0266 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 -1.0619 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -0.7543 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -1.0009 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 -0.2652 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 0.9207 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 1.0651 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0935 2.3017 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6751 1.5395 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0015 2.1656 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -3.0396 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7746 -2.7416 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 -2.0194 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -0.2676 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -0.1742 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 -1.1822 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -1.2365 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 1.7599 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 0.6572 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -2.0690 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 2.8434 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7838 1.4011 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0456 2.7463 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2343 2.8284 0.6429 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 22 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 26 2 0 0 0 0
13 14 1 0 0 0 0
13 27 2 0 0 0 0
15 28 2 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 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 32 1 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
24 25 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
27 40 1 0 0 0 0
28 29 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
4.3 InChIKey
MLYYVTUWGNIJIB-BXKDBHETSA-N
4.4 Canonical SMILES
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
4.5 Isomeric SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)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)
