3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
0.1264 2.8694 0.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 -0.9447 -2.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5430 -2.0296 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 0.3524 -1.3956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 1.3664 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 0.9046 -0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5855 0.0032 -0.7566 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2789 1.6147 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 -0.2181 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 1.8465 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -0.2258 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 0.6445 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -0.4521 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 0.1101 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 0.2801 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 0.6271 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -1.7483 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 -0.7881 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 -0.6182 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 0.4100 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -1.9655 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5176 -1.1524 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 -0.8862 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 0.0806 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -0.6776 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 2.2331 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 2.3164 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 0.6292 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -1.0891 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 0.1900 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 1.9172 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 0.3910 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 0.6873 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 1.6420 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 -2.5973 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6371 -1.1995 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 -0.8945 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2265 1.2501 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -2.9748 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 -1.0553 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6785 -2.1680 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 22 1 0 0 0 0
3 41 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
4.2 InChI
InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)
4.3 InChIKey
GRWVBLRIPRGGPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=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)
