Lignin_cw_compound_288 (C22 H28 O5)

bmse010195 Data

Entry STAR file: bmse010195.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: 372.45472

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

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Lignin_cw_compound_288 image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AG13.731
C1BG13.781
C3AcMe20.391
C7AB24.331
C6BB24.571
C9BA37.831
C8AA38.231
C4BOMe56.081
C5AOMe56.081
C13A2106.591
C14A6110.361
C12B2113.161
C10B5120.401
C11B6120.821
C22A4128.181
C16B1139.361
C17A1141.021
C18B4143.251
C21A5150.121
C19B3150.731
C20A3152.111
C15OAcC=O168.701
H28G0.894
H30G0.894
H29G0.894
H31G0.954
H32G0.954
H33G0.954
H45AB1.551
H46AB1.551
H43BB1.651
H44BB1.651
H34AcMe2.241
H35AcMe2.241
H36AcMe2.241
H49AA2.451
H50AA2.451
H47BA2.561
H48BA2.561
H38BOMe3.821
H37BOMe3.821
H39BOMe3.821
H42AOMe3.821
H40AOMe3.821
H41AOMe3.821
H55A66.251
H54A26.491
H51B66.681
H53B26.781
H52B56.851

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AG13.941
C1BG14.021
C3AcMe20.251
C7AB25.221
C6BB25.371
C9BA38.371
C8AA38.731
C4BOMe56.241
C5AOMe56.441
C13A2107.261
C14A6110.241
C12B2114.391
C10B5121.551
C11B6121.551
C22A4129.041
C16B1140.621
C17A1141.661
C18B4143.861
C21A5151.451
C19B3152.141
C20A3153.441
C15OAcC=O168.571
H31G0.861
H32G0.861
H33G0.861
H28BG0.931
H30BG0.931
H29BG0.931
H45AB1.531
H46AB1.531
H43BB1.641
H44BB1.641
H34AcMe2.201
H35AcMe2.201
H36AcMe2.201
H49AA2.451
H50AA2.451
H47BA2.571
H48BA2.571
H38BOMe3.771
H37BOMe3.771
H39BOMe3.771
H42AOMe3.811
H40AOMe3.811
H41AOMe3.811
H55A66.181
H54A26.631
H51B66.731
H52B56.821
H53B26.961

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C2AG13.521
C1BG13.611
C3AcMe20.051
C7AB24.001
C6BB24.091
C9BA37.031
C8AA37.361
C4BOMe55.631
C5AOMe55.961
C13A2106.581
C14A6108.991
C12B2113.391
C10B5120.231
C11B6120.531
C22A4127.291
C16B1139.391
C17A1140.631
C18B4142.071
C21A5149.761
C19B3150.531
C20A3151.941
C15OAcC=O168.041
H28G0.814
H30G0.814
H29G0.814
H31G0.884
H32G0.884
H33G0.884
H45AB1.471
H46AB1.471
H43BB1.581
H44BB1.581
H34AcMe2.151
H35AcMe2.151
H36AcMe2.151
H49AA2.391
H50AA2.391
H47BA2.511
H48BA2.511
H38BOMe3.701
H37BOMe3.701
H39BOMe3.701
H42AOMe3.741
H40AOMe3.741
H41AOMe3.741
H55A66.091
H54A26.621
H51B66.691
H52B56.741
H53B26.921