3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.5463 1.2925 2.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 2.8203 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 -3.1512 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 0.2725 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 0.8616 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -1.1129 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 -0.5368 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 0.5057 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 0.1613 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 -1.9780 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 2.1132 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -0.8797 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -0.0704 2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 0.7128 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 2.6645 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 1.9643 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 -1.2082 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -0.0162 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 -1.3452 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -1.1191 -2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 -1.9510 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 -0.7204 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 -0.8037 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2299 -2.7478 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 -2.5340 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 -1.3211 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 0.1026 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 3.6386 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 2.4098 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 -0.7093 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 0.5827 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 1.3343 3.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 3.6610 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 -2.0204 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 -0.5538 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -1.6028 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2156 -1.2628 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enal
4.2 InChI
InChI=1S/C18H16O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+
4.3 InChIKey
CWLSQIXOLLQBDC-HWKANZROSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC=O)O
4.5 Isomeric SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C=O)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)
