Lignin_cw_compound_3019 (C30 H30 O9)

bmse010344 Data

Entry STAR file: bmse010344.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: 534.5538

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_3019 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C3CGOMe51.551
C2BGOMe51.591
C1A3OMe55.921
C19G61.431
C27A78.701
C30B81.891
C18A2109.261
C15A5114.481
C16BB115.681
C9CB115.861
C6C2116.241
C7C6116.241
C4B2116.541
C5B6116.541
C5A6120.211
C21C1127.731
C20B1128.001
C22A1128.671
C11B3129.571
C12B5129.571
C13C3129.611
C14C5129.611
C9CA144.121
C8BA144.231
C25A4145.721
C26A3146.781
C24C4159.141
C23B4159.811
C29CG167.621
C28BG167.631

Solvent: Acetone-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C3CGOMe51.521
C2BGOMe51.531
C1A3OMe56.261
C19G61.421
C27A79.321
C30B82.671
C18A2112.001
C15A5115.551
C16BB116.151
C9CB116.251
C6C2117.231
C7C6117.231
C4B2117.341
C5B6117.341
C5A6121.431
C21C1128.191
C20B1128.221
C22A1129.371
C11B3130.461
C12B5130.461
C13C3130.481
C14C5130.481
C9CA144.871
C8BA144.941
C25A4147.351
C26A3148.231
C24C4160.491
C23B4161.671
C29CG167.671
C28BG167.721
H45BGOMe3.701
H43BGOMe3.701
H44BGOMe3.701
H47CGOMe3.711
H48CGOMe3.711
H46CGOMe3.711
H40A3OMe3.781
H41A3OMe3.781
H42A3OMe3.781
H64G3.951
H65G3.951
H68GOH4.161
H66B4.881
H67A5.601
H62CB6.341
H61BB6.371
H60A56.791
H55A67.001
H51C26.971
H52C66.971
H49B27.021
H50B67.021
H63A27.121
H58C37.501
H59C57.501
H56B37.541
H57B57.541
H54CA7.551
H53BA7.591

Solvent: DMSO-d6
Atom IDAuthor NomenclatureValueAmbiguity Code
C3CGOMe51.271
C2BGOMe55.631
C1A3OMe55.801
C19G59.791
C27A77.751
C30B81.241
C18A2111.781
C15A5115.291
C16BB115.131
C9CB115.131
C6C2116.201
C7C6116.201
C4B2116.241
C5B6116.241
C5A6120.281
C21C1126.741
C20B1126.861
C22A1127.731
C11B3129.931
C12B5129.931
C13C3129.931
C14C5129.931
C9CA144.161
C8BA144.261
C25A4146.291
C26A3147.311
C24C4159.171
C23B4160.51
C29CG166.861
C28BG166.921