3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.3537 2.1676 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5927 1.4926 1.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 4.3988 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 -2.1415 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0757 -2.3755 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 0.9427 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1934 0.2589 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 1.3920 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 0.4750 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -0.4425 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 2.7220 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 3.2239 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.5599 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 -0.4891 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 0.2396 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -1.7743 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -0.3194 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -1.3686 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0846 -1.2837 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -0.4101 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 -2.4240 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -1.7418 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 -3.1022 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 0.3309 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -0.4833 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 0.9828 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 3.3446 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -0.5681 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 1.2773 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 -2.3156 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5349 -0.2604 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 -2.0922 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 0.1324 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 -3.4612 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2849 1.3957 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8096 -1.7552 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 -2.6207 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 -3.7916 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1851 -3.7005 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 12 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 21 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(2-hydroxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H-furan-5-one
4.2 InChI
InChI=1S/C18H16O5/c1-22-13-6-7-14(16(20)9-13)15-10-18(21)23-17(15)8-11-2-4-12(19)5-3-11/h2-7,9-10,17,19-20H,8H2,1H3
4.3 InChIKey
KGPYRSBJENOECL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=CC(=O)OC2CC3=CC=C(C=C3)O)O
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)
