Lignin_cw_compound_2076 (C27 H28 O9)

bmse010493 Data

Entry STAR file: bmse010493.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_2076 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1B3OMe55.821
C2OMe56.311
C3OMe56.311
C16G63.191
C26A74.701
C24B86.091
C14A2103.821
C15A6103.821
C6B2112.191
C13CB114.661
C11C3115.951
C12C5115.951
C7B5120.531
C5B6121.451
C4B1124.121
C17C1126.891
C8C2130.041
C9C6130.041
C18A1130.291
C27A4134.731
C10CA145.181
C22A3147.111
C23A5147.111
C21B4147.911
C20B3150.911
C19C4158.081
C25CG166.861

Solvent: Acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1B3OMe56.271
C2OMe56.591
C3OMe56.591
C16G64.231
C26A74.111
C24B84.421
C14A2105.411
C15A6105.411
C6B2113.601
C13CB115.301
C11C3116.681
C12C5116.681
C7B5119.331
C5B6121.821
C4B1123.521
C17C1126.961
C8C2130.971
C9C6130.971
C18A1132.111
C27A4136.361
C10CA145.571
C22A3148.471
C23A5148.471
C21B4149.371
C20B3151.801
C19C4160.601
C25CG167.151
H42AOMe3.791
H41AOMe3.791
H40AOMe3.791
H45AOMe3.791
H44AOMe3.791
H43AOMe3.791
H38B3OMe3.841
H37B3OMe3.841
H39B3OMe3.841
H58G14.111
H59G24.361
H60B4.571
H61A4.961
H55CB6.311
H56A26.821
H57A66.821
H55B66.8751
H53C36.881
H54C56.881
H46B16.9751
H48B26.9751
H49B57.151
H52CA7.481
H50C27.511
H51C67.511

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1B3OMe55.601
C2OMe55.881
C3OMe55.881
C16G63.471
C26A71.531
C24B81.021
C14A2104.241
C15A6104.241
C6B2112.701
C13CB113.861
C11C3115.781
C12C5116.251
C7B5116.251
C5B6120.711
C4B1121.711
C17C1125.001
C8C2130.301
C9C6131.301
C18A1131.221
C27A4134.671
C10CA144.841
C22A3147.581
C23A5147.581
C21B4147.861
C20B3149.911
C19C4159.871
C25CG166.381