Lignin_cw_compound_2074 (C34 H36 O13)

bmse010326 Data

Entry STAR file: bmse010326.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: 652.64184

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_2074 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.364
C2AAcMe21.021
C3AcMe21.024
C4BOMe55.871
C5BOMe55.871
C6AOMe56.071
C7AOMe56.071
C19G63.131
C32A74.501
C30B80.921
C17A2103.931
C18A6103.931
C9B2105.051
C10B6105.051
C16CB117.841
C14C3122.031
C15C5122.031
C8B1124.001
C34A4128.371
C11C2129.191
C12C6129.191
C23C1131.981
C33B4135.391
C24A1135.731
C13CA143.731
C28A3151.841
C29A5151.841
C25C4152.041
C26B3153.321
C27B5153.321
C31CG166.421
C20AcC=O168.494
C21AcC=O169.044
C22AcC=O169.434

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.244
C2AAcMe20.951
C3AcMe20.954
C4BOMe56.321
C5BOMe56.321
C6AOMe56.471
C7AOMe56.471
C19G63.731
C32A75.581
C30B81.671
C17A2104.601
C18A6104.601
C9B2106.121
C10B6106.121
C16CB118.801
C14C3123.191
C15C5123.191
C8B1124.721
C34A4129.351
C11C2130.151
C12C6130.151
C23C1132.851
C33B4136.691
C24A1136.771
C13CA144.291
C28A3153.061
C29A5153.061
C25C4153.441
C26B3154.341
C27B5154.341
C31CG166.521
C20AcC=O168.514
C21AcC=O169.444
C22AcC=O170.004
H51AAcMe2.151
H52AAcMe2.151
H53AAcMe2.151
H49AcMe2.214
H50AcMe2.214
H48AcMe2.214
H55AcMe2.264
H56AcMe2.264
H54AcMe2.264
H57B3OMe3.791
H59B3OMe3.791
H58B3OMe3.791
H61B5OMe3.791
H60B5OMe3.791
H62B5OMe3.791
H64A3OMe3.811
H65A3OMe3.811
H63A3OMe3.811
H66A5OMe3.811
H68A5OMe3.811
H67A5OMe3.811
H80G14.361
H81G24.531
H82B4.801
H83A6.141
H77CB6.351
H70B26.651
H71B66.651
H78A26.831
H79A66.831
H69B16.991
H75C37.181
H76C57.181
H74CA7.441
H72C27.661
H73C67.661

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.154
C3AAcMe20.761
C2AcMe20.874
C4BOMe55.781
C5BOMe55.781
C6AOMe55.971
C7AOMe55.971
C19G62.641
C24A74.231
C30B80.191
C17A2103.451
C18A6103.451
C9B2105.271
C10B6105.271
C16CB117.701
C14C3122.431
C15C5122.431
C8B1124.001
C34A4127.591
C11C2129.571
C12C6129.571
C23C1131.561
C33B4134.771
C24A1135.431
C13CA143.541
C28A3151.581
C29A5151.581
C25C4152.061
C26B3152.851
C27B5152.851
C31CG165.701
C20AcC=O168.104
C21AcC=O169.054
C22AcC=O169.494