Lignin_cw_compound_2078 (C27 H28 O9)

bmse010495 Data

Entry STAR file: bmse010495.str

NMR-STAR interactive viewer

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 496.50582

This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid

Concentration: Saturated (Source: John Ralph Lab)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_2078 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1B3OMe55.831
C2OMe56.291
C3OMe56.291
C16G62.701
C26A72.391
C24B84.231
C14A2103.131
C15A6103.131
C6B2112.221
C13CB114.401
C11C3115.951
C12C5115.951
C7B5120.531
C5B6121.461
C4B1124.031
C17C1126.441
C8C2129.981
C9C6129.981
C18A1130.161
C27A4134.151
C10CA145.251
C22A3147.001
C23A5147.001
C21B4147.021
C20B3151.421
C19C4158.681
C25CG167.391

Solvent: Acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1B3OMe56.231
C2OMe56.601
C3OMe56.601
C16G64.041
C26A73.511
C24B83.411
C14A2105.231
C15A6105.231
C6B2113.631
C13CB115.371
C11C3116.671
C12C5116.671
C7B5119.551
C5B6121.721
C4B1123.461
C17C1126.921
C8C2130.901
C9C6130.901
C18A1132.591
C27A4136.121
C10CA145.421
C22A3148.421
C23A5148.421
C21B4148.911
C20B3152.001
C19C4160.581
C25CG167.281
H41OMe3.801
H42OMe3.801
H40OMe3.801
H45OMe3.801
H44OMe3.801
H43OMe3.801
H38B3OMe3.811
H37B3OMe3.811
H39B3OMe3.811
H58G14.411
H59G24.471
H60B4.681
H61A4.981
H55CB6.251
H56A26.811
H57A66.811
H47B66.831
H53C36.871
H54C56.871
H46B16.9351
H48B26.9351
H49B57.051
H52CA7.441
H50C27.481
H51C67.481

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1B3OMe55.541
C2OMe55.901
C3OMe55.901
C16G63.291
C26A71.771
C24B80.921
C14A2104.381
C15A6104.381
C6B2112.741
C13CB113.931
C11C3115.751
C12C5115.751
C7B5116.891
C5B6120.621
C4B1121.831
C17C1124.991
C8C2130.241
C9C6130.241
C18A1132.051
C27A4134.611
C10CA144.711
C22A3147.521
C23A5147.521
C21B4147.521
C20B3150.031
C19C4159.821
C25CG166.411