Dataset

SI_Outreach_5_2A_lemon_meat_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_5_2A_lemon_meat_05312024 date: 2024-05-31T23:48:40.000Z isFt: false name: SI_Outreach_5_2A_lemon_meat_05312024/1 phc0: 0 phc1: 0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1502 spectrumSize: 65536 baseFrequency: 500.13 digitalFilter: 67.9862518310547 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 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.s633.d3296
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3296
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:28:34.999063
MetadataModified 2025-02-03T16:28:34.999070
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

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

Temperature : 298.1502 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 : 1 points

relaxation time measurement : 1 seconds

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