3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
1.0454 0.9389 -2.2849 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -0.3680 -0.4707 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -3.3473 -0.0421 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 2.4601 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 0.9230 2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 2.1645 2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 0.1140 2.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 -0.4605 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 1.4549 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4984 0.2143 -0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 -1.1506 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 1.0020 -0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0938 -0.6555 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9341 0.6614 -0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -5.2864 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 1.9265 -0.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0140 1.4735 -0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1956 1.2423 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 1.3416 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 1.3804 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 1.4501 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 1.3431 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7645 1.1098 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -0.6518 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 3.0538 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -1.8921 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 -0.1342 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 -3.3174 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 -2.5737 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 -4.4168 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 3.0105 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -0.0379 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 2.4725 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 0.7906 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 1.9137 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 1.8160 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3576 3.7317 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 3.6320 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 2.2909 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7834 -1.9186 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 -1.8948 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 2.0513 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 -2.3646 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -3.3845 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -2.8813 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6061 -3.0893 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 -2.7986 -1.3297 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 27 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 42 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 27 2 0 0 0 0
13 14 2 0 0 0 0
15 30 3 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 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 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
24 26 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
28 30 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChI
InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
4.3 InChIKey
SNBUBQHDYVFSQF-HIFRSBDPSA-N
4.4 Canonical SMILES
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O
4.5 Isomeric SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)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)
