Lignin_cw_compound_3022 (C31 H32 O10)

bmse010347 Data

Entry STAR file: bmse010347.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: 564.57978

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

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_3022 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C4BGOMe51.551
C3CGOMe51.661
C1A3OMe55.831
C2B3OMe55.961
C19G61.291
C31A78.461
C28B86.251
C17B2110.871
C18A2109.371
C13A5114.491
C15CB115.621
C16BB116.771
C5C2116.281
C6C6116.281
C14B5120.211
C10A6119.501
C7B6122.141
C20C1127.671
C21B1129.921
C22A1129.321
C11C3129.571
C12C5129.571
C8CA144.211
C9BA144.281
C24A4145.681
C26A3146.781
C25B4149.401
C27B3151.141
C23C4159.301
C29CG167.391
C30BG167.641

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C4BGOMe51.521
C3CGOMe51.561
C1A3OMe56.221
C2B3OMe56.321
C19G61.311
C31A79.441
C28B84.211
C17B2112.141
C18A2112.211
C13A5115.381
C15CB116.161
C16BB116.591
C5C2117.231
C6C6117.231
C14B5117.541
C10A6121.531
C7B6123.041
C20C1128.131
C21B1129.211
C22A1129.391
C11C3130.421
C12C5130.421
C8CA144.891
C9BA145.231
C24A4147.291
C26A3148.171
C25B4151.241
C27B3151.541
C23C4160.571
C29CG167.681
C30BG167.711
H51BGOMe3.6961
H53BGOMe3.6961
H52BGOMe3.6961
H49CGOMe3.7201
H48CGOMe3.7201
H50CGOMe3.7201
H44A3OMe3.8041
H42A3OMe3.8041
H43A3OMe3.8041
H46B3OMe3.8531
H45B3OMe3.8531
H47B3OMe3.8531
H68G3.951
H69G3.951
H70B4.7911
H71A5.6211
H64CB6.3301
H65BB6.4171
H62A56.7981
H54C26.9781
H55C66.9781
H59A67.0131
H63B57.0651
H56B67.1231
H67A27.2051
H66B27.2831
H60C37.4931
H61C57.4931
H57CA7.5541
H58BA7.5841

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C4BGOMe51.271
C3CGOMe51.281
C1A3OMe55.481
C2B3OMe55.791
C19G59.661
C31A77.951
C28B81.841
C17B2111.431
C18A2112.011
C13A5114.891
C15CB115.161
C16BB115.241
C5C2116.221
C6C6116.221
C14B5115.451
C10A6120.441
C7B6122.481
C20C1126.791
C21B1127.271
C22A1127.541
C11C3129.911
C12C5129.911
C8CA144.181
C9BA144.611
C24A4146.271
C26A3147.241
C25B4149.761
C27B3150.111
C23C4159.251
C29CG166.861
C30BG166.951