Lignin_cw_compound_2041 (C23 H24 O8)

bmse010306 Data

Entry STAR file: bmse010306.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: 428.43186

This is of the category: b-O-4 Dimers, 3-Carbon Sidechain

Concentration: Saturated (Source: Stephane Quideau)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_2041 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1CH314.141
C4BGOMe51.651
C2A3OMe55.591
C3B3OMe56.211
C5CH261.421
C12B2111.241
C13A2112.031
C10B5114.141
C9A5114.471
C11BB116.321
C7B6122.121
C16A1124.741
C6A6125.541
C14A127.801
C15B1129.311
C21B137.731
C8BA144.421
C19A3146.431
C18B4147.441
C17A4147.801
C20B3149.161
C23G163.411
C22BG167.501

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1CH314.471
C4BGOMe51.581
C2A3OMe55.921
C3B3OMe56.491
C5CH261.721
C12B2112.451
C13A2113.781
C10B5114.531
C9A5115.991
C11BB117.101
C7B6122.921
C16A1125.191
C6A6126.031
C14A128.051
C15B1130.091
C21B138.391
C8BA145.021
C19A3148.291
C18B4148.891
C17A4149.481
C20B3150.241
C23G163.751
C22BG167.631
H32CH31.211
H33CH31.211
H34CH31.211
H41BGOMe3.711
H42BGOMe3.711
H43BGOMe3.711
H35A3OMe3.731
H36A3OMe3.731
H37A3OMe3.731
H38B3OMe3.991
H39B3OMe3.991
H40B3OMe3.991
H92CH24.171
H44CH24.171
H45BB6.451
H50B56.791
H49A56.811
H47B67.121
H46A67.221
H54A7.371
H52B27.441
H53A27.491
H48BA7.591
H55ArOH8.121

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1CH314.051
C4BGOMe51.321
C2A3OMe55.111
C3B3OMe55.931
C5CH260.961
C12B2111.791
C13A2113.171
C10B5113.461
C9A5115.571
C11BB116.291
C7B6122.271
C16A1123.181
C6A6124.791
C14A127.431
C15B1128.781
C21B136.441
C8BA144.231
C19A3147.271
C18B4147.431
C17A4148.671
C20B3148.671
C23G162.671
C22BG166.801