Dataset

SI_Outreach_4_2D_column_lime_05302024.hsqc

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2D_column_lime_05302024 date: 2024-05-30T21:48:09.000Z isFt: true name: SI_Outreach_4_2D_column_lime_05302024/1 phc0: -31.69208 phc1: 39.74741 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: CDCl3 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: 298.1488 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 date: 2024-06-01T06:12:58.000Z isFt: true name: SI_Outreach_4_2D_column_lime_05302024/2 phc0: -56.76228 phc1: -25.59158 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 39.439477556798835 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1494 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 200 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 7 relaxationTime: 4 acquisitionTime: 0.0001008 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-06-01T06:21:36.000Z isFt: true name: SI_Outreach_4_2D_column_lime_05302024/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.2458940546305 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1502 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00030800000000000033 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-06-01T06:32:58.000Z isFt: true name: SI_Outreach_4_2D_column_lime_05302024/4 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 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: 3.24589145792955 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1532 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0003079999999999992 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19607.843137254902 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-06-01T06:38:29.000Z isFt: true name: SI_Outreach_4_2D_column_lime_05302024/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 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: 3.24588983499355 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1511 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00030800000000000006 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-06-01T07:01:03.000Z isFt: true name: SI_Outreach_4_2D_column_lime_05302024/6 phc0: -14.70277,90.42975 phc1: 27.59593,-180 type: NMR Spectrum DECIM: 4000 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: 1.666225614710325 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1515 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0006000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILES CC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Key DBMJZOMNXBSRED-OQLLNIDSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s650.d3344
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3344
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:23:17.392192
MetadataModified 2025-02-03T16:23:17.392197
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 13C

NMR spectrum by dimensionality : 2

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

Temperature : 298.1502 K

irradiation frequency : 500.13 MHz , 125.757788526 MHz

magnetic field strength : 11.746350827011339 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

Spectral Width : 12.983576218522 , 164.962602395549

number of data points : 5 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
MTBLC70476 Metabolights
DTXSID50897528 EPA CompTox Dashboard
24460 Brenda
CB2342865 ChemicalBook
HJJ PDBe
ZINC000001658570 ZINC
TUSQOQ CCDC
70476 ChEBI
HY-N2194 MedChemExpress
50310823 BindingDB
SCHEMBL569529 SureChEMBL
5471349 PubChem
JMU611YFRB FDA SRS
J15.428H Nikkaji
60064475 NMRShiftDB
14802266 PubChem: Thomson Pharma
7380-40-7 ACToR
PD060933 ProbesDrugs
CHEMBL1078442 ChEMBL
474779 eMolecules
The data in this table is sourced from UniChem at EBI.