3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.6387 -1.0849 0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 3.4205 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 -3.2951 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8242 -0.9260 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4859 0.8503 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2983 2.1597 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 1.2118 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0680 0.2937 1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0762 0.3161 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 -0.9753 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 2.5562 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 0.4399 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 0.5854 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 -2.0368 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -0.4704 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 -0.3164 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 -1.7735 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 1.3312 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.1817 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6812 1.4662 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 0.7096 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 -0.2191 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 -4.3240 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 0.9855 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 -1.8132 -2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7004 1.0902 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 1.3542 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9865 0.4846 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 3.0241 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 2.4657 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 1.5945 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 -0.9836 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 1.9252 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -2.5509 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 4.2708 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3199 2.1640 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -1.0923 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -5.2612 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -4.1503 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -4.4548 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 1.9028 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9077 1.5093 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 -1.2694 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -2.5877 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 -2.3261 -3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1860 0.1523 -1.2607 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 25 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 26 2 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 22 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 24 2 0 0 0 0
22 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 26 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
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
4.2 InChI
InChI=1S/C20H20O6/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/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
4.3 InChIKey
GWCSSLSMGCFIFR-LNFBDUAVSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC=O
4.5 Isomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=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)
