Lignin_cw_compound_218 (C22 H26 O8)

bmse010145 Data

Entry STAR file: bmse010145.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: 418.43704

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_218 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.704
C2AcMe20.854
C11A38.261
C3OMe55.971
C4OMe55.971
C5OMe55.971
C13G65.351
C17B80.491
C7B2105.201
C8B6105.201
C12A2113.951
C9A6121.641
C10A5122.301
C6B1123.921
C22B4135.891
C16A1137.131
C18A4138.261
C21A3150.691
C19B3153.661
C20B5153.661
C15AcC=O169.171
C14GAcC=O170.921

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.494
C2AcMe20.654
C11A38.821
C3OMe56.124
C4OMe56.304
C5OMe56.304
C13G65.721
C17B80.861
C7B2106.291
C8B6106.291
C12A2114.771
C9A6122.341
C10A5123.121
C6B1124.531
C22B4137.121
C16A1137.891
C18A4139.371
C21A3151.851
C19B3154.651
C20B5154.651
C15AcC=O169.081
C14GAcC=O169.081
H51A3.061
H52A3.061
H37BOMe3.761
H39BOMe3.761
H38BOMe3.761
H41BOMe3.761
H40BOMe3.761
H42BOMe3.761
H45OMe3.791
H44OMe3.791
H43OMe3.791
H54G4.111
H55G4.111
H56B4.511
H47B26.641
H48B66.641
H49A66.861
H50A56.951
H46B16.981
H53A27.071

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.374
C2AcMe20.464
C11A37.511
C3OMe55.604
C4OMe55.744
C5OMe55.744
C13G64.781
C17B79.441
C7B2105.391
C8B6105.391
C12A2113.761
C9A6121.301
C10A5122.271
C6B1123.741
C22B4137.281
C16A1136.711
C18A4137.691
C21A3150.351
C19B3153.161
C20B5153.161
C15AcC=O168.601
C14GAcC=O170.161