BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

S-b-SA (acetate) (C30 H36 O13)

bmse010112 Data

Entry STAR file: bmse010112.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: 604.59904

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

Concentration: 134 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Graphical representations:

View large 3D structure

S_b_SA_acetate image

Assigned chemical shifts

Solvent: CDCl3
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.464
C2AcMe20.764
C3AcMe20.994
C4AcMe21.074
C5OMe56.024
C6OMe56.024
C7OMe56.174
C8OMe56.174
C16G62.761
C11BG64.921
C28A74.251
C27B80.931
C14A2103.691
C15A6103.691
C12B2103.951
C13B6103.951
C9BB122.951
C29A4128.491
C21B1132.411
C10BA134.071
C22A1135.371
C30B4135.531
C25A3151.931
C26A5151.931
C23B3153.221
C24B5153.221
C17AcC=O168.574
C18AcC=O169.574
C19AcC=O170.824
C20AcC=O170.824

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.264
C2AcMe20.634
C3AcMe20.804
C4AcMe20.934
C5OMe56.394
C6OMe56.394
C7OMe56.494
C8OMe56.494
C16G63.281
C11BG65.251
C28A75.291
C27B81.561
C14A2104.521
C15A6104.521
C12B2104.601
C13B6104.601
C9BB124.091
C29A4129.321
C21B1133.301
C10BA134.361
C22A1136.461
C30B4136.621
C25A3153.021
C26A5153.021
C23B3154.141
C24B5154.141
C17AcC=O168.514
C18AcC=O169.954
C19AcC=O170.684
C20AcC=O170.744
H44AcMe3.814
H45AcMe3.814
H46AcMe3.814
H47AcMe3.814
H48AcMe3.814
H49AcMe3.814
H52AcMe3.854
H51AcMe3.854
H50AcMe3.854
H54AcMe3.854
H53AcMe3.854
H55AcMe3.854
H77G24.191
H76G14.431
H70BG4.681
H71BG4.681
H79A6.071
H78B4.741
H75A63.781
H73B63.781
H74A26.801
H72B26.801
H68BB6.331
H69BA6.631

Solvent: DMSO
Atom IDAuthor NomenclatureValueAmbiguity Code
C1AcMe20.044
C2AcMe20.294
C3AcMe20.624
C4AcMe20.624
C5OMe55.734
C6OMe55.734
C7OMe55.864
C8OMe55.844
C16G62.071
C11BG64.161
C28A73.841
C27B79.981
C14A2103.201
C15A6103.201
C12B2103.531
C13B6103.531
C9BB123.321
C29A4127.471
C21B1131.881
C10BA132.961
C22A1134.401
C30B4135.191
C25A3151.441
C26A5151.441
C23B3152.581
C24B5152.581
C17AcC=O167.914
C18AcC=O169.244
C19AcC=O169.864
C20AcC=O170.004