3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
5.3304 2.4797 -0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 1.3945 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 -1.3993 -0.0795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3397 -0.3514 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.7857 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -0.1228 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 0.3338 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -2.5367 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -0.7947 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 -0.2191 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 0.8360 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 1.2926 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 1.5437 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 0.7295 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 -0.6370 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 1.2741 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -0.0922 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -3.8083 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 0.8632 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -1.8243 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 -0.3615 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 -0.6669 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 0.1528 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6148 -2.3142 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -1.2598 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 1.0224 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 1.8408 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 1.0962 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -1.3816 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 2.0215 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6769 -0.4165 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 -4.5800 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -4.1012 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 2.5220 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 2.0378 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 34 1 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 12 2 0 0 0 0
7 23 1 0 0 0 0
8 18 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
4.2 InChI
InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m0/s1
4.3 InChIKey
VEAUNWQYYMXIRB-ZRFDWSJLSA-N
4.4 Canonical SMILES
C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
4.5 Isomeric SMILES
C=C[C@@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)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)
