Lignin_cw_compound_213 (C27 H32 O12)

bmse010140 Data

Entry STAR file: bmse010140.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: 548.53578

This is of the category: b-O-4 Dimers, 3-Carbon Sidechain

Concentration: Saturated (Source: Tracey Duch)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_213 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.364
C2AcMe20.644
C3AcMe20.974
C4AcMe20.974
C5BOMe55.801
C6AOMe56.141
C7AOMe56.141
C14G62.911
C13BA66.081
C26A74.571
C25B80.141
C11A2104.021
C12A6104.021
C10B2112.701
C9B5118.121
C8B6121.151
C27A4128.791
C19B1130.881
C20A1134.631
C21B4147.901
C22B3150.601
C23A3152.141
C24A5152.141
C18A4AcC=O168.421
C17AAcC=O169.601
C16GAcC=O170.481
C15BAAcC=O170.791

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.244
C2AcMe20.634
C3AcMe20.834
C4AcMe20.954
C5BOMe56.311
C6AOMe56.551
C7AOMe56.551
C14G63.591
C13BA66.351
C26A75.641
C25B80.721
C11A2105.131
C12A6105.131
C10B2113.941
C9B5118.671
C8B6121.771
C27A4129.701
C19B1132.091
C20A1136.181
C21B4148.971
C22B3151.571
C23A3153.211
C24A5153.211
C18A4AcC=O168.461
C17AAcC=O170.021
C16GAcC=O170.721
C15BAAcC=O170.881
H41AcMe1.984
H42AcMe1.984
H40AcMe1.984
H45AcMe2.034
H43AcMe2.034
H44AcMe2.034
H48AcMe2.094
H47AcMe2.094
H46AcMe2.094
H49A4AcMe2.211
H51A4AcMe2.211
H50A4AcMe2.211
H57AOMe3.801
H56AOMe3.801
H55AOMe3.801
H60AOMe3.801
H59AOMe3.801
H58AOMe3.801
H53BOMe3.831
H52BOMe3.831
H54BOMe3.831
H68G14.051
H69G24.271
H70B4.811
H66BA5.021
H67BA5.021
H71A6.081
H64A26.861
H65A66.861
H61B66.911
H62B57.031
H63B27.051

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.034
C2AcMe20.384
C3AcMe20.654
C4AcMe20.654
C5BOMe55.601
C6AOMe55.981
C7AOMe55.981
C14G63.371
C13BA65.281
C26A74.481
C25B79.021
C11A2103.941
C12A6103.941
C10B2112.861
C9B5116.911
C8B6120.691
C27A4127.921
C19B1130.301
C20A1134.921
C21B4147.381
C22B3149.791
C23A3151.551
C24A5151.551
C18A4AcC=O167.881
C17AAcC=O169.321
C16GAcC=O167.941
C15BAAcC=O170.151