3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.3871 2.3408 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 0.3879 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 0.0457 -0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6466 1.1310 0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0252 -1.3258 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 0.7359 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 -1.7015 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 -0.6265 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -0.5924 -0.4258 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0430 -0.2542 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -0.7112 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 1.0736 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 -1.2815 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 1.3850 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -0.9700 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 0.3633 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 0.0225 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 1.3309 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4412 -2.1366 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 -1.3380 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 1.5014 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 0.7269 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -1.8471 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -2.6562 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 -0.5723 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -0.8983 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 0.4334 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -1.5720 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 2.1753 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 -1.2620 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -1.2670 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 0.2705 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 1.8907 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -2.3230 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0559 2.4230 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 -1.7654 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7039 0.6057 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclohexan-1-ol
4.2 InChI
InChI=1S/C14H21NO/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)16/h2-4,7-8,11,13-16H,5-6,9-10H2,1H3/t11-,13-,14-/m1/s1
4.3 InChIKey
NYCFBNYPXMBDES-MRVWCRGKSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC2CCCCC2O
4.5 Isomeric SMILES
C[C@H](C1=CC=CC=C1)N[C@@H]2CCCC[C@H]2O
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)
