Lignin_cw_compound_86 (C31 H32 O10)

bmse010247 Data

Entry STAR file: bmse010247.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: Richard F. Helm)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_86 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.624
C2AcMe20.724
C5CGOMe51.531
C3OMe55.694
C4OMe55.964
C19G63.321
C29A79.791
C31B81.511
C18A2111.001
C8B2112.431
C17CB115.681
C14C3116.251
C15C5116.251
C9B5119.131
C13A6119.231
C7B6120.951
C16A5122.931
C6B1123.401
C22C1127.721
C10C2129.581
C11C6128.581
C23A1135.561
C27A4139.861
C12CA144.281
C26B4148.031
C25B3150.941
C28A3151.421
C24C4159.501
C30CGC=O167.601
C21A4C=O168.641
C20AG170.501
H43AcMe1.994
H44AcMe1.994
H42AcMe1.994
H46AcMe2.284
H47AcMe2.284
H45AcMe2.284
H55CGOMe3.751
H56CGOMe3.751
H54CGOMe3.751
H49OMe3.774
H50OMe3.774
H48OMe3.774
H53OMe3.794
H52OMe3.794
H51OMe3.794
H70G14.131
H71G24.421
H72B4.681
H73A5.511
H68CB6.271
H61C27.371
H62C67.371
H63CA7.591

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.454
C2AcMe20.594
C5CGOMe51.521
C3OMe56.144
C4OMe56.304
C19G63.701
C29A80.571
C31B81.711
C18A2112.611
C8B2113.681
C17CB116.431
C14C3117.121
C15C5117.121
C9B5119.331
C13A6120.271
C7B6121.611
C16A5123.671
C6B1123.671
C22C1128.471
C10C2130.521
C11C6130.521
C23A1136.801
C27A4140.881
C12CA144.801
C26B4149.211
C25B3151.851
C28A3152.371
C24C4160.591
C30CGC=O167.601
C21A4C=O168.761
C20AG170.621

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.284
C2AcMe20.364
C5CGOMe51.171
C3OMe55.454
C4OMe55.744
C19G62.551
C29A78.991
C31B79.911
C18A2111.771
C8B2112.701
C17CB115.361
C14C3116.021
C15C5116.021
C9B5117.271
C13A6119.421
C7B6120.581
C16A5122.351
C6B1122.701
C22C1127.021
C10C2129.901
C11C6129.901
C23A1135.661
C27A4139.121
C12CA144.021
C26B4147.681
C25B3150.071
C28A3150.751
C24C4159.191
C30CGC=O166.741
C21A4C=O168.211
C20AG169.911