3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
3.6684 -1.8044 -0.7981 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 -3.3598 0.2584 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 0.7273 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 2.5959 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 1.1275 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -1.8934 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -0.0234 0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -1.6277 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -1.1467 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5207 1.3518 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9431 -0.8157 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 1.6197 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6278 0.5226 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 -1.6552 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6934 -0.2116 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 -2.2092 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -2.9046 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 1.6544 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 -1.7511 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5103 -1.7189 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3383 -0.6288 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 0.7600 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 1.3211 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 1.4419 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 2.6022 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 2.7230 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 3.3031 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -1.9613 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 2.0492 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 -0.7780 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6898 -1.6150 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 2.5995 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 1.6517 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 0.7250 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2316 0.5047 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4388 -2.2900 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 -1.4215 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 -2.9611 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -3.3854 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -3.7017 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -1.4366 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 -1.5807 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 2.8057 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -0.7707 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 -0.6905 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -3.3011 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 0.7899 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 0.9971 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 3.0539 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 3.2684 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 4.3003 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 46 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
4.2 InChI
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
4.3 InChIKey
LVRLSYPNFFBYCZ-VGWMRTNUSA-N
4.4 Canonical SMILES
C1CC(N2C(C1)SCCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O
4.5 Isomeric SMILES
C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)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)
