3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-1.2844 -1.8041 -0.5312 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 2.4053 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0332 0.7555 1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 1.2058 -0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 0.6689 -0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 0.1313 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 0.4801 0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.1587 -1.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0296 -1.4825 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 0.0212 0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0346 0.7508 -0.9127 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0758 1.5129 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 -1.8690 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -2.3417 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3350 0.7229 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 0.8057 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 1.3358 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -0.8054 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 1.1490 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 -1.8202 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 -0.2873 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -1.3764 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4814 -0.1259 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6848 0.1904 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 1.3434 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -1.7386 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 -1.2645 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 -2.9226 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 -2.1511 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 -3.4117 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 -2.1283 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 1.7739 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 1.1266 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 2.3883 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -1.2044 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -0.6770 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 1.5898 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 1.7378 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 -2.0632 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -2.7500 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 -0.3205 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 -0.5209 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9364 -2.2549 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -1.0657 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8950 1.2125 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 16 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChI
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
4.3 InChIKey
BWWVAEOLVKTZFQ-NTZNESFSSA-N
4.4 Canonical SMILES
CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C
4.5 Isomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C
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)
