Dataset

SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL.noesy

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL date: 2024-06-02T04:12:06.000Z isFt: true name: SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL/2 phc0: -39.90819 phc1: -62.38077 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: 14.789804083799563 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1479 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 200 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 17 relaxationTime: 4 acquisitionTime: 0.0002688 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-06-02T04:22:04.000Z isFt: true name: SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL/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: 298.1486 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 10 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: 2024-06-02T04:35:59.000Z isFt: true name: SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL/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: 1.622945728964775 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1495 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 10 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0006159999999999984 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: 2024-06-02T04:48:35.000Z isFt: true name: SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL/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: 298.1487 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 10 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: 2024-06-02T03:54:10.000Z isFt: false name: SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL/6 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR FID DECIM: 4000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1511 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9842834472656 fieldStrength: 11.746350827011339 numberOfScans: 10 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 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 date: 2024-06-02T04:58:09.000Z isFt: true name: SI_Outreach_4_2D_1st_column_lime_extract_06012024_FULL/7 phc0: -23.77088 phc1: 38.18294 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: 0.27389969704828904 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1497 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 200 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 74 relaxationTime: 1 acquisitionTime: 0.003650000000003198 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 7 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

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.s647.d3333
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3333
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:28:57.815624
MetadataModified 2025-02-03T16:28:57.815630
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique noesy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 1H

NMR spectrum by dimensionality : 2

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

Temperature : 298.1511 K

irradiation frequency : 500.13 MHz , 500.13 MHz

magnetic field strength : 11.746350827011339 Tesla

number of scans : 10 scans

nuclear magnetic resonance pulse sequence : noesygpphpp

Spectral Width : 9.99735368826195 , 9.99735368826195

number of data points : 1 points

relaxation time measurement : 2 seconds

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