BMRB

Biological Magnetic Resonance Data Bank


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

Simulanol (C21 H24 O7)

bmse010376 Data

Entry STAR file: bmse010376.str

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 388.41106

This is of the category: b-5 Dimers

Concentration: Saturated (Source: Hoon Kim and Kris Moreel)

Spectrometer: Bruker DRX - 360 MHz

Graphical representations:

View large 3D structure

Simulanol image

Assigned chemical shifts

Solvent: acetone
Atom IDAuthor NomenclatureValueAmbiguity Code
C15AB54.781
C3BOMe56.441
C1AOMe56.671
C2AOMe56.671
C6BG63.391
C11AG64.521
C20AA88.741
C9A2104.551
C10A6104.551
C8B2111.801
C7B6116.071
C4BB128.381
C14B5130.471
C5BA130.521
C12B1131.951
C13A1133.301
C19A4136.681
C18B3145.161
C16A3148.741
C17A5148.741
C21B4148.951
H29AOMe3.791
H30AOMe3.791
H31AOMe3.791
H32AOMe3.791
H33AOMe3.791
H34AOMe3.791
H35BOMe3.861
H36BOMe3.861
H37BOMe3.861
H48AB3.541
H40BG4.191
H41BG4.191
H49AA5.541
H38BB6.231
H39BA6.521
H44A26.741
H45A66.741
H42B26.841
H43B66.971
H52A4-OH7.191