3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-5.4596 1.2005 1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 1.5188 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 2.6679 -1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7813 -0.3220 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0741 -2.9430 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 0.1999 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -1.1794 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 0.3234 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 1.5919 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 1.3171 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5770 -1.7865 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 2.7231 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 2.5857 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 -2.1749 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 1.7355 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -0.1731 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 0.7111 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 0.2287 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0987 0.7894 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -1.4839 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4506 -2.7778 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8288 -2.0310 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -0.7021 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 -2.0238 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -2.4147 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 2.4193 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 -1.8386 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 -1.1593 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -0.5771 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 -1.9293 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 3.7199 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 3.4757 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 -0.0522 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 1.5911 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 -1.8325 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7024 -2.8817 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8527 -3.7734 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2589 -2.1472 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 -1.3783 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7698 -1.6052 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0505 -3.0159 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 -3.4440 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8514 2.0875 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 2.0796 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 2.5257 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 3.3976 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8447 0.6110 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9409 -2.5010 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 30 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 21 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
19 34 1 0 0 0 0
20 25 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
4.2 InChI
InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+
4.3 InChIKey
RETRVWFVEFCGOK-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)C=CC2=C(C(=C(C=C2)O)O)OC)O)C
4.5 Isomeric SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C(=C(C=C2)O)O)OC)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)
