3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.5483 -0.8955 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 2.6524 1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -3.1357 1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 -1.0134 -1.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2997 0.9812 -0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0339 1.6719 -2.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 1.2774 0.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9404 0.5062 0.9424 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2236 0.3533 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 -0.8681 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 2.6969 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 0.6302 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 0.5335 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -1.9455 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -0.5382 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -0.2560 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 -1.7704 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 1.6311 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -0.1417 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 1.7457 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 -0.3792 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 0.8592 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 -4.0867 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 0.7964 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9266 0.9092 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2618 -2.2143 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 1.2949 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 0.8243 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 3.3094 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 3.1733 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 1.4862 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 -1.0343 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -2.6027 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 2.3282 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 3.5693 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 2.5303 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -1.3006 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 -4.3600 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 -3.6835 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -4.9832 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 1.7412 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7151 1.7267 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3858 -0.0679 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4883 1.4132 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -2.7987 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5347 -2.8070 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -1.9875 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6987 2.5656 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChI
InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+
4.3 InChIKey
KUSXBOZNRPQEON-ONEGZZNKSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO
4.5 Isomeric SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
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)
