Lignin_cw_compound_2081 (C32 H32 O12)

bmse010329 Data

Entry STAR file: bmse010329.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: 608.58928

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

Concentration: Saturated (Source: Stephane Quideau)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_2081 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.404
C2AcMe21.084
C3BOMe55.881
C4BOMe55.881
C5AOMe56.281
C6AOMe56.281
C18G64.491
C28B81.851
C8B2105.111
C9B6105.111
C16A2106.371
C17A6106.371
C15CB117.671
C13C3122.151
C14C5122.151
C7B1124.231
C10C2129.211
C11C6129.211
C21C1131.901
C32A4133.051
C22A1133.491
C31B4135.681
C12CA144.021
C26A3152.081
C27A5152.081
C23C4152.161
C24B3153.031
C25B5153.031
C29CG166.341
C19AcC=O168.064
C20AcC=O169.084
C30A194.811

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.234
C2AcMe20.954
C3BOMe56.311
C4BOMe56.311
C5AOMe56.671
C6AOMe56.671
C18G64.901
C28B81.501
C8B2106.181
C9B6106.181
C16A2106.931
C17A6106.931
C15CB118.551
C13C3123.251
C14C5123.251
C7B1124.991
C10C2130.191
C11C6130.191
C21C1132.721
C32A4133.961
C22A1134.721
C31B4136.631
C12CA144.621
C26A3153.201
C27A5153.201
C23C4153.521
C24B3154.071
C25B5154.071
C29CG166.551
C19AcC=O168.194
C20AcC=O169.434
C30A195.261
H46AcMe2.264
H47AcMe2.264
H45AcMe2.264
H49AcMe2.284
H50AcMe2.284
H48AcMe2.284
H51BOMe3.721
H53BOMe3.721
H52BOMe3.721
H55AOMe3.851
H54AOMe3.851
H56AOMe3.851
H74G14.631
H75G24.741
H76B5.691
H71CB6.391
H64B26.641
H65B66.641
H63B16.491
H69C37.171
H70C57.171
H68CA7.501
H72A27.581
H73A67.581
H66C27.641
H67C67.641

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.124
C2AcMe20.854
C3BOMe55.801
C4BOMe55.801
C5AOMe56.201
C6AOMe56.201
C18G63.771
C28B79.821
C8B2105.391
C9B6105.391
C16A2105.861
C17A6105.861
C15CB117.571
C13C3122.451
C14C5122.451
C7B1124.071
C10C2129.611
C11C6129.611
C21C1131.481
C32A4132.281
C22A1133.311
C31B4135.121
C12CA143.831
C26A3151.801
C27A5151.801
C23C4152.111
C24B3152.531
C25B5152.531
C29CG165.731
C19AcC=O167.724
C20AcC=O169.024
C30A184.381