3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.0808 -2.4089 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 2.8381 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7436 -1.1697 -0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 1.0045 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 -0.5876 0.6825 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -0.3319 -0.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1571 -0.8451 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 0.6991 0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8484 -1.2202 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 1.2420 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 1.6309 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0086 0.0451 -1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -0.9295 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 0.6002 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 1.1648 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 -0.5591 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 0.5703 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -1.1538 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 -0.5891 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 -0.2872 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -1.8550 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 0.5644 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 1.5885 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 2.3257 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 1.1084 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 -1.1405 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 1.0388 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 0.1671 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 -0.4126 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 0.0485 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8040 -1.3060 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 -1.6116 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 2.0664 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 -1.0059 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 1.0143 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 -2.0557 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 -1.9609 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 2 0 0 0 0
3 19 1 0 0 0 0
3 37 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 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 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
4.2 InChI
InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
4.3 InChIKey
LMDVFSHGYANGRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)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)
