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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S-c-CA (acetate) (C27 H30 O10)

bmse010114 Data

Entry STAR file: bmse010114.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: 514.5211

This is of the category: b-5 Dimers

Concentration: 16 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S_c_CA_acetate image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.534
C2AcMe20.924
C3AcMe21.114
C21B50.621
C4OMe56.184
C5OMe56.314
C6OMe56.314
C9BG65.261
C14G65.431
C25A88.441
C12A2102.651
C13A6102.651
C11B2110.871
C10B6115.421
C7BB121.441
C20B5127.511
C27A4128.681
C18B1130.851
C8BA134.331
C19A1135.971
C22B3144.531
C26B4148.261
C23A3152.431
C24A5152.431
C15AcC=O168.694
C16AcC=O170.794
C17AcC=O170.934

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.254
C2AcMe20.744
C3AcMe20.824
C21B51.371
C4OMe56.544
C5OMe56.544
C6OMe56.544
C9BG65.501
C14G65.961
C25A88.761
C12A2103.511
C13A6103.511
C11B2112.381
C10B6116.341
C7BB122.361
C20B5129.031
C27A4129.521
C18B1131.701
C8BA134.671
C19A1140.501
C22B3145.551
C26B4149.281
C23A3153.401
C24A5153.401
C15AcC=O168.574
C16AcC=O170.754
C17AcC=O170.944
H64G14.481
H65G24.371
H58BG4.671
H59BG4.671
H67A5.591
H56BB6.251
H57BA6.651
H62A26.841
H63A26.841
H61B27.054
H60B67.074

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.134
C2AcMe20.574
C3AcMe20.734
C21B49.371
C4OMe55.844
C5OMe56.004
C6OMe56.004
C9BG64.511
C14G64.471
C25A87.461
C12A2102.861
C13A6102.861
C11B2111.111
C10B6115.241
C7BB121.461
C20B5127.981
C27A4127.741
C18B1130.221
C8BA133.461
C19A1138.921
C22B3143.901
C26B4147.491
C23A3151.771
C24A5151.771
C15AcC=O168.024
C16AcC=O170.134
C17AcC=O170.284