Lignin_cw_compound_3 (C22 H26 O8)

bmse010385 Data

Entry STAR file: bmse010385.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: John Ralph Lab)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_3 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.784
C2AcMe21.054
C3OMe55.784
C4OMe55.884
C5OMe55.884
C13G62.821
C22A74.121
C21B80.101
C12A2110.861
C11A5110.891
C8B2112.551
C9B5119.181
C10A6120.081
C7B6120.931
C6B1123.411
C16A1128.981
C19B4147.321
C18A4148.841
C20A3149.091
C17B3151.041
C14AcC=O169.674
C15AcC=O170.754
H31AcMe2.034
H32AcMe2.034
H33AcMe2.034
H34AcMe2.074
H35AcMe2.074
H36AcMe2.074
H37OMe3.794
H38OMe3.794
H39OMe3.794
H40OMe3.834
H41OMe3.834
H42OMe3.834
H43OMe3.864
H44OMe3.864
H45OMe3.864
H53G14.231
H54G24.431
H22A6.031
H21B4.711

Solvent: Acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.614
C2AcMe20.894
C3OMe56.024
C4OMe56.084
C5OMe56.154
C13G63.231
C22A74.771
C21B80.281
C12A2112.241
C11A5112.241
C8B2113.681
C9B5119.511
C10A6120.791
C7B6121.561
C6B1123.821
C16A1130.151
C19B4148.361
C18A4150.101
C20A3150.291
C17B3151.931
C14AcC=O169.854
C15AcC=O170.714
C13G63.81
C22A75.71
C21B80.81

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.414
C2AcMe20.654
C3OMe55.384
C4OMe55.384
C5OMe55.544
C13G62.101
C22A73.351
C21B78.391
C12A2110.871
C11A5111.271
C8B2112.801
C9B5117.701
C10A6119.631
C7B6120.621
C6B1122.701
C16A1128.711
C19B4146.741
C18A4148.431
C20A3148.651
C17B3150.271
C14AcC=O169.184
C15AcC=O170.004