Dataset

SI_Outreach_4_2F_column_lime_05312024_300.cosy

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2F_column_lime_05312024_300 date: 2024-05-31T16:39:37.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/1 phc0: -85.78797 phc1: 11.33864 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.996645947846275 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 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-31T16:48:02.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/2 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5130.66666666667 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.248832776731575 isComplex: false 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 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9953311069263,12.9919548192914 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0005130666666666685 frequencyOffset: 1799.7720000266781,1799.7720000266781 originFrequency: 299.963799772,299.963799772 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-31T16:50:06.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.996651143461575 isComplex: false 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 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9866045738463,220.212443275976 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004170666666672241 frequencyOffset: 1409.8210000383915,7542.550489191058 originFrequency: 299.963409821,75.4330474424892 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
SMILES CCC
InChI Key ATUOYWHBWRKTHZ-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s636.d3300
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3300
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:26:04.383482
MetadataModified 2025-02-03T16:26:04.383488
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 : 5 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
15218585 PubChem: Thomson Pharma
68527-16-2 ACToR
68476-49-3 ACToR
68606-26-8 ACToR
68475-58-1 ACToR
68920-07-0 ACToR
74-98-6 ACToR
68476-40-4 ACToR
6334 PubChem
T75W9911L6 FDA SRS
PD117486 ProbesDrugs
495596 eMolecules
CB2194886 ChemicalBook
32879 Rhea
HMDB0031630 Human Metabolome Database
107585 Brenda
21284 NMRShiftDB
MCULE-7179517367 Mcule
SCHEMBL1021 SureChEMBL
TME PDBe
32879 ChEBI
CHEMBL135416 ChEMBL
JAYDUI CCDC
J1.530.844C Nikkaji
J2.385J Nikkaji
DTXSID5026386 EPA CompTox Dashboard
7275 Brenda
PROPANE clinicaltrials
225697 Brenda
PROPANE rxnorm
CB4156796 ChemicalBook
The data in this table is sourced from UniChem at EBI.