Dataset

2-3A_Figure_3B_blueberry_crude_d6_DMSO_05302024.1d

This dataset contains NMR spectra obtained for the sample -2-3A_Figure_3B_blueberry_crude_d6_DMSO_05302024 date: 2024-05-30T17:09:20.000Z isFt: true name: 2-3A_Figure_3B_blueberry_crude_d6_DMSO_05302024/1 phc0: -25.14019 phc1: 32.04411 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1505 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C2H6/c1-2/h1-2H3
SMILES CC
InChI Key OTMSDBZUPAUEDD-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s657.d3360
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3360
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:21:37.334941
MetadataModified 2025-02-03T16:21:37.334947
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

Temperature : 298.1505 K

magnetic field strength : 11.746350827011339 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 19.9946778845251

number of data points : 5 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
J1.938K Nikkaji
ETHANE clinicaltrials
DTXSID6026377 EPA CompTox Dashboard
J928.742F Nikkaji
96257 Brenda
HMDB0038209 Human Metabolome Database
ETHANE CCDC
J2.822.978J Nikkaji
CB4223139 ChemicalBook
CHEMBL135626 ChEMBL
MTBLC42266 Metabolights
5966 Brenda
SCHEMBL45 SureChEMBL
20028913 NMRShiftDB
42266 ChEBI
MCULE-8677953674 Mcule
6324 PubChem
PD099442 ProbesDrugs
L99N5N533T FDA SRS
15170300 PubChem: Thomson Pharma
68606-25-7 ACToR
74-84-0 ACToR
68475-57-0 ACToR
474442 eMolecules
The data in this table is sourced from UniChem at EBI.