3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-5.2391 0.1433 -0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1958 -1.5896 1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 0.6612 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 0.2412 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -0.5565 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 1.7886 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -0.9059 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 1.5174 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0193 0.9544 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 -0.2051 -0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5042 -0.0054 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 -0.5241 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -0.8337 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 0.5683 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 -1.0783 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 0.3237 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 -0.4996 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -1.4331 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 -0.4417 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 1.9853 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 2.6990 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -1.1936 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -1.7787 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 2.3458 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.4973 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 1.8512 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 1.1900 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 -1.1065 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 0.3350 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -0.8248 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -1.2856 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 1.2050 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8584 -0.5907 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 -1.7171 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 0.7719 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 -0.6900 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7979 -2.3647 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
4.2 InChI
InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1
4.3 InChIKey
PTVWPYVOOKLBCG-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(CO)O)C2=CC=CC=C2
4.5 Isomeric SMILES
C1CN(CCN1C[C@@H](CO)O)C2=CC=CC=C2
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)
