BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phenylcoumaran biphenyl acetate (C44 H50 O10)

bmse010098 Data

Entry STAR file: bmse010098.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: 738.8618

This is of the category: Tetramers

Concentration: 100 mg/ml (Source: John Pew)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

Phenylcoumaran_biphenyl_acetate image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BG13.751
C2BG13.751
C3G17.711
C4G17.711
C5AcMe20.261
C6AcMe20.261
C11BB24.921
C12BB24.921
C13BA37.911
C14BA37.911
C23B45.761
C24B45.761
C7OMe55.854
C8OMe55.854
C9OMe56.004
C10OMe56.004
C39A92.661
C40A92.661
C17B2109.601
C18B2109.601
C21A2111.741
C22A2111.741
C15B6115.331
C16B6115.331
C19A6120.421
C20A6120.421
C29A1130.961
C30A1130.961
C27B1132.481
C28B1132.481
C33A5136.361
C34A5136.361
C43A4137.281
C44A4137.281
C31B5138.511
C32B5138.511
C35B3143.691
C36B3143.691
C37A3145.071
C38A3145.071
C41B4151.391
C42B4151.391
C25AcC=O168.361
C26AcC=O168.361

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BG14.101
C2BG14.101
C3G18.491
C4G18.491
C5AcMe20.301
C6AcMe20.301
C11BB25.731
C12BB25.731
C13BA38.531
C14BA38.531
C23B46.821
C24B46.821
C7OMe56.434
C8OMe56.434
C9OMe56.484
C10OMe56.484
C39A92.741
C40A92.741
C17B2110.631
C18B2110.631
C21A2113.651
C22A2113.651
C15B6116.421
C16B6116.421
C19A6120.461
C20A6120.461
C29A1132.001
C30A1132.001
C27B1133.691
C28B1133.691
C33A5137.001
C34A5137.001
C43A4138.281
C44A4138.281
C31B5140.221
C32B5140.221
C35B3144.861
C36B3144.861
C37A3146.361
C38A3146.361
C41B4152.721
C42B4152.721
C25AcC=O168.661
C26AcC=O168.661
H56BG0.921
H55BG0.921
H57BG0.921
H58BG0.921
H59BG0.921
H60BG0.921
H62G1.411
H63G1.411
H61G1.411
H64G1.411
H66G1.411
H65G1.411
H85BB1.601
H86BB1.601
H87BB1.601
H88BB1.601
H69AcMe2.021
H67AcMe2.021
H68AcMe2.021
H72AcMe2.021
H71AcMe2.021
H70AcMe2.021
H89BA2.511
H90BA2.511
H91BA2.511
H92BA2.511
H101B3.421
H102B3.421
H74OMe3.824
H75OMe3.824
H73OMe3.824
H78OMe3.824
H77OMe3.824
H76OMe3.824
H80OMe3.854
H79OMe3.854
H81OMe3.854
H82OMe3.854
H84OMe3.854
H83OMe3.854
H103A5.181
H104A5.181
H95B26.631
H96B26.631
H93B66.691
H94B66.691
H99A26.961
H100A26.961
H97A67.251
H98A67.251

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1BG13.711
C2BG13.711
C3G17.811
C4G17.811
C5AcMe19.961
C6AcMe19.961
C11BB24.561
C12BB24.561
C13BA37.291
C14BA37.291
C23B45.261
C24B45.261
C7OMe55.664
C8OMe55.664
C9OMe56.044
C10OMe56.044
C39A91.151
C40A91.151
C17B2110.131
C18B2110.131
C21A2112.291
C22A2112.291
C15B6115.421
C16B6115.421
C19A6119.241
C20A6119.241
C29A1130.331
C30A1130.331
C27B1132.471
C28B1132.471
C33A5135.761
C34A5135.761
C43A4136.611
C44A4136.611
C31B5138.841
C32B5138.841
C35B3143.401
C36B3143.401
C37A3144.731
C38A3144.731
C41B4151.241
C42B4151.241
C25AcC=O168.021
C26AcC=O168.021