3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.1127 -0.0895 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2495 1.0792 0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 1.0091 -1.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1852 1.0370 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 -0.4355 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 -0.6107 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -1.1039 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4905 -0.9311 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 1.8014 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 1.7244 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -0.6721 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -0.7064 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -0.8334 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -0.8676 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -2.4040 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7691 0.0928 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 0.9808 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 0.6294 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -0.0471 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4239 -0.3576 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1728 0.6900 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9796 0.0145 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 1.0519 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2164 -0.9533 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0911 -0.9488 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -1.1487 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 2.7960 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 1.2841 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 1.9519 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 1.1541 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5889 1.8763 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 2.7154 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 -0.6043 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 -0.6642 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -0.8822 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -0.9433 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -2.5789 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -3.2693 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 -2.3663 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.1560 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 1.8980 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 -0.3344 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0235 -0.8890 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5585 1.0021 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0116 -0.2171 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate
4.2 InChI
InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
4.3 InChIKey
ACEWLPOYLGNNHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
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)
