3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
2.3408 1.6269 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 -1.4152 1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 1.0521 1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 -2.6857 -0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.6979 1.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9729 1.3201 -0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 0.2956 -0.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6461 -0.4871 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1924 0.7949 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -0.5027 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 -0.0627 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -0.0720 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 0.9907 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -0.8063 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -1.6366 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 -0.3627 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9928 -1.9556 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -0.6651 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 -2.3708 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 1.4646 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 -0.2001 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7054 0.8653 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 0.5764 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 1.5803 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6606 2.4818 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 1.8716 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 1.1681 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -0.0195 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 1.4048 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 -1.9829 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -1.2285 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 0.0714 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 -3.2663 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 2.2933 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 -0.6684 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 0.4029 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 1.4447 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9138 -2.1264 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -1.9885 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4805 2.2423 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7343 2.3798 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 3.5262 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7515 1.0595 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5084 2.7746 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1233 2.0456 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5864 0.7921 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C20H20O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3
4.3 InChIKey
BAEYWOSUJSUYFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2COC3=CC(=CC(=C3C2=O)O)O)O)C
4.5 Isomeric SMILES
-
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)
