Dataset

Outreach_std_linoleic_acid_05312024.1d

This dataset contains NMR spectra obtained for the sample -Outreach_std_linoleic_acid_05312024 date: 2024-05-31T20:48:03.000Z isFt: false name: Outreach_std_linoleic_acid_05312024/1 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1471 spectrumSize: 65536 baseFrequency: 299.962 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 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.s643.d3320
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3320
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:28:40.523547
MetadataModified 2025-02-03T16:28:40.523553
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 : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

Temperature : 298.1471 K

magnetic field strength : 7.045086051170646 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 15.9865837913851

number of data points : 1 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.