Dataset

Outreach_4_2F_column_lime_05312024_300.cosy

This dataset contains NMR spectra obtained for the sample -Outreach_4_2F_column_lime_05312024_300 date: 2024-05-31T16:39:37.000Z isFt: false name: Outreach_4_2F_column_lime_05312024_300/1 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: 298.1481 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 date: 2024-05-31T16:48:02.000Z isFt: false name: Outreach_4_2F_column_lime_05312024_300/2 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5130.66666666667 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: cosy groupDelay: 67.9868011474609 temperature: 298.1501 spectrumSize: 4096,2048 baseFrequency: 299.962,299.962 digitalFilter: 67.9868011474609 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9953311069263,12.9919548192914 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 1799.7720000266781,1799.7720000266781 originFrequency: 299.963799772,299.963799772 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-31T16:50:06.000Z isFt: false name: Outreach_4_2F_column_lime_05312024_300/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: hsqc groupDelay: 67.9881591796875 temperature: 298.2873 spectrumSize: 1024,1024 baseFrequency: 299.962,75.425504892 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9866045738463,220.212443275976 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 1409.8210000383915,7542.550489191058 originFrequency: 299.963409821,75.4330474424892 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

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.s637.d3303
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3303
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:28:37.378350
MetadataModified 2025-02-03T16:28:37.378356
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 1H

NMR spectrum by dimensionality : 2

NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

Temperature : 298.1501 K

irradiation frequency : 299.962 MHz , 299.962 MHz

magnetic field strength : 7.045086051170646 Tesla

number of scans : 1 scans

nuclear magnetic resonance pulse sequence : cosygpppqf

Spectral Width : 12.9953311069263 , 12.9919548192914

number of data points : 1 points

relaxation time measurement : 2 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.