3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
0.6769 -3.2654 0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 0.6946 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 -1.0502 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 -1.9854 -2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1071 1.8059 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -0.1690 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 0.9551 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -0.2430 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -1.2832 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -1.1159 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 -2.2398 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -2.1562 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 2.1588 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 -1.3725 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 3.4046 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -0.6782 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 3.7287 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 4.5690 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 -0.7110 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 -0.0500 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -4.4628 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7815 0.2962 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 0.2131 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9119 0.9226 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9664 0.8397 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0044 1.1943 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 0.6282 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 1.1696 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -2.9010 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 1.9900 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 -0.1453 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 2.8738 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 4.3071 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 4.3451 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 4.2886 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 5.3819 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 4.9426 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 0.4902 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 -0.1391 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -1.2409 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 -4.9391 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -4.2637 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -5.1475 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9643 0.0851 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 -0.0558 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9379 1.1926 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8108 1.0463 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7641 1.9158 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 14 2 0 0 0 0
5 26 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChI
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
4.3 InChIKey
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C
4.5 Isomeric SMILES
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
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)
