3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
4.2704 0.3289 1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 2.5793 -0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -2.7475 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.6079 -0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 -0.7923 -1.1086 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 -0.7402 0.2365 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4736 -1.2375 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 0.0401 0.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4924 1.1109 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 0.5698 -0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0244 1.3656 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 -1.5368 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 0.6202 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 0.2837 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 1.2970 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -1.0397 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 0.9839 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 -1.3526 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1420 -0.3408 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 -0.6829 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6328 -2.0017 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -1.6609 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 -0.0410 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 2.0981 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 1.1936 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 1.0066 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 -1.2700 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 1.6222 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 -0.0567 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 1.1717 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 2.3323 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1622 -1.8368 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 1.7716 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -2.3841 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.5845 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChI
InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)
4.3 InChIKey
PYQJYHACQOBZLF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CN2C1C(=O)NC(C2=O)CC3=CC=CC=C3)O
4.5 Isomeric SMILES
-
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)
