3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
3.6537 2.2790 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 -2.5240 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7818 0.6022 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -0.7456 -1.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9307 3.0042 0.9877 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -0.5726 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 0.9610 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -1.1409 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 1.5464 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 -1.4755 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 -0.8840 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -0.8374 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -1.4187 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 0.4561 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 0.9617 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -1.7324 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 0.1200 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2768 -1.2270 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 2.6277 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 -0.9418 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -0.9380 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 1.3330 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 1.3264 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 -2.2348 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -0.7954 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 1.2088 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 1.1829 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 0.1158 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5126 3.3507 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9848 3.3321 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 0.0808 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4080 -2.3559 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3329 1.1468 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -2.7844 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 -1.8936 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3883 -0.1220 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 2.3694 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 2.1230 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 3.7082 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 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 9 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 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
4.2 InChI
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+
4.3 InChIKey
SFUVCMKSYKHYLD-FNORWQNLSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O
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)
