Dataset

NMR_Bruker-FID.hmbc

This dataset contains NMR spectra obtained for the sample NMR_Bruker-FID date: 2017-01-20.

Chemical Info

molecular Image
InChI InChI=1S/C15H14O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h4-8H,1-3H3
SMILES CC1=C2C=CC(C)=C2C=C2C(C)=COC2=C1
InChI Key LMVGRKPOXLBIFQ-UHFFFAOYSA-N
Molecular Formula C15H14O
Exact Mass 210.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p2.s273.d1599
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1599
Version
Author Nils Keltsch, Viola Munzert, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker
Maintainer
Language english
MetadataCreated 2024-04-22T16:29:19.072094
MetadataModified 2024-09-23T09:34:04.977910
MetadataPublished 2024-01-02 13:07:54
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : C6D6

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0287

Temperature : 300.0081 K

magnetic field strength : 9.399335374742444 Tesla

number of scans : 32 scans

nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

Spectral Width : [10.9979616269138, 219.829968232756]

number of data points : 7 points

relaxation time measurement : 2.5 seconds

Data-Source Molecule ID Data-Source
DTXSID20349625 EPA CompTox Dashboard
70001201 NMRShiftDB
16557922 PubChem: Thomson Pharma
489-79-2 ACToR
656393 PubChem
J11.762E Nikkaji
CHEMBL503851 ChEMBL
The data in this table is sourced from UniChem at EBI.