Lignin_cw_compound_85 (C31 H32 O10)

bmse010246 Data

Entry STAR file: bmse010246.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: 564.57978

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

Concentration: Saturated (Source: Richard F. Helm)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_85 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.624
C2AcMe20.724
C5CGOMe51.541
C3OMe55.724
C4OMe55.964
C19G62.791
C29A78.841
C31B82.131
C18A2110.951
C8B2112.611
C17CB115.751
C14C3116.221
C15C5116.221
C9B5119.051
C13A6119.921
C7B6121.051
C16A5122.861
C6B1123.751
C22C1127.821
C10C2129.631
C11C6129.631
C23A1136.231
C27A4139.651
C12CA144.261
C26B4147.061
C25B3151.231
C28A3151.321
C24C4159.481
C20AGC=O167.591
C21A4C=O168.701
C30CG170.741
H43AcMe1.954
H44AcMe1.954
H42AcMe1.954
H46AcMe2.274
H47AcMe2.274
H45AcMe2.274
H49OMe3.714
H50OMe3.714
H48OMe3.714
H53OMe3.764
H52OMe3.764
H51OMe3.764
H55OMe3.774
H56OMe3.774
H54OMe3.774
H70G4.611
H71G4.611
H72B4.461
H73A5.511
H63CB6.271
H65C36.881
H66C56.881
H61C27.391
H62C67.391
H63CA7.591

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.454
C2AcMe20.604
C5CGOMe51.521
C3OMe56.174
C4OMe56.274
C19G63.181
C29A79.691
C31B81.731
C18A2112.621
C8B2113.791
C17CB116.521
C14C3117.181
C15C5117.181
C9B5119.931
C13A6120.271
C7B6121.631
C16A5123.501
C6B1123.991
C22C1128.601
C10C2130.561
C11C6130.561
C23A1137.031
C27A4140.731
C12CA144.771
C26B4148.411
C25B3152.041
C28A3152.261
C24C4160.441
C20AGC=O167.591
C21A4C=O168.781
C30CG170.691

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.294
C2AcMe20.394
C5CGOMe51.191
C3OMe55.534
C4OMe55.704
C19G62.201
C29A77.751
C31B79.671
C18A2111.971
C8B2112.851
C17CB115.501
C14C3116.081
C15C5116.081
C9B5117.781
C13A6119.391
C7B6120.621
C16A5122.521
C6B1122.691
C22C1127.211
C10C2129.961
C11C6129.961
C23A1135.781
C27A4139.001
C12CA143.991
C26B4146.951
C25B3150.261
C28A3150.581
C24C4158.881
C20AGC=O166.741
C21A4C=O168.241
C30CG169.981