Dataset

MS-362[12]

This dataset contains NMR spectra obtained for the sample -MS-362 date: 2019-04-10T08:56:46.000Z isFt: true name: MS-362/10 phc0: -65.15868 phc1: 25.8838 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.4281912768805642 isComplex: true probeName: 5 mm TXI 1H/D-13C/15N Z-GRD Z8569/0013 experiment: 1d groupDelay: 67.9862518310547 temperature: 297.9704 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 19.9946778763279 numberOfPoints: 15 relaxationTime: 1 acquisitionTime: 0.0006999999999999991 frequencyOffset: 3088.5074780258037 originFrequency: 500.133088507478 pulseStrength90: 25510.20408163265 experimentNumber: 10 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-10T09:51:38.000Z isFt: false name: MS-362/11 phc0: 0 phc1: 0 type: NMR FID DECIM: 672 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000016800000000000036 isComplex: true probeName: 5 mm TXI 1H/D-13C/15N Z-GRD Z8569/0013 experiment: 1d groupDelay: 67.9838256835938 temperature: 297.9704 spectrumSize: 32768 baseFrequency: 125.757789 digitalFilter: 67.9838256835938 fieldStrength: 11.743848685759856 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 236.636866455897 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00003360000000000007 frequencyOffset: 12574.712331996807 originFrequency: 125.770363712332 pulseStrength90: 23809.52380952381 experimentNumber: 11 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-10T09:52:25.000Z isFt: false name: MS-362/12 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4040 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00010100000000000006 isComplex: true probeName: 5 mm TXI 1H/D-13C/15N Z-GRD Z8569/0013 experiment: cosy groupDelay: 67.9853057861328 temperature: 297.9704 spectrumSize: 2048,512 baseFrequency: 500.13,500.13 digitalFilter: 67.9853057861328 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: cosygpmfqf spectralWidth: 9.89837422345936,9.89837422345937 numberOfPoints: 4 relaxationTime: 1.920947 acquisitionTime: 0.00030300000000000016 frequencyOffset: 2136.626252024598,2136.626252024598 originFrequency: 500.132136626252,500.132136626252 pulseStrength90: 25510.20408163265 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2019-04-10T10:30:26.000Z isFt: false name: MS-362/13 phc0: -73.525,0 phc1: 0,0 type: NMR FID DECIM: 4040 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00010100000000000006 isComplex: true probeName: 5 mm TXI 1H/D-13C/15N Z-GRD Z8569/0013 experiment: hsqc groupDelay: 67.9853057861328 temperature: 297.9704 spectrumSize: 4096,512 baseFrequency: 500.13,125.757789 digitalFilter: 67.9853057861328 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgp spectralWidth: 9.89837422345936,165.650015307309 numberOfPoints: 4 relaxationTime: 1.463545 acquisitionTime: 0.00030300000000000016 frequencyOffset: 2136.626252024598,9379.17492599638 originFrequency: 500.132136626252,125.767168174926 pulseStrength90: 25510.20408163265 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2019-04-10T12:27:02.000Z isFt: false name: MS-362/14 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4040 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00010100000000000006 isComplex: true probeName: 5 mm TXI 1H/D-13C/15N Z-GRD Z8569/0013 experiment: hmbc groupDelay: 67.9853057861328 temperature: 297.9704 spectrumSize: 4096,512 baseFrequency: 500.13,125.757789 digitalFilter: 67.9853057861328 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hmbcgplpndqf spectralWidth: 9.89837422345936,222.094971475211 numberOfPoints: 4 relaxationTime: 1.927091 acquisitionTime: 0.00030300000000000016 frequencyOffset: 2136.626252024598,12554.688183996632 originFrequency: 500.132136626252,125.770343688184 pulseStrength90: 25510.20408163265 experimentNumber: 14 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C24H22FNO2/c25-15-6-1-7-16-26-17-21(20-12-4-5-13-22(20)26)24(27)28-23-14-8-10-18-9-2-3-11-19(18)23/h2-5,8-14,17H,1,6-7,15-16H2
SMILES O=C(OC1=CC=CC2=CC=CC=C12)C1=CN(CCCCCF)C2=C1C=CC=C2
InChI Key PRGFSQYZCKCBQO-UHFFFAOYSA-N
Exact Mass 375.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s720.d3550
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3550
Version
Author Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language english
MetadataPublished 2025-01-09T07:49:00.000000Z
Related Molecule
  • naphthalen-1-yl 1-(5-fluoropentyl)indole-3-carboxylate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TXI 1H/D-13C/15N Z-GRD Z8569/0013

    Temperature : 297.9704 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosygpmfqf

    Spectral Width : [9.89837422345936, 9.89837422345937]

    number of data points : 4 points

    relaxation time measurement : 1.920947 seconds

    Data-Source Molecule ID Data-Source
    91864534 PubChem
    PAMWEJ CCDC
    PD018485 ProbesDrugs
    J3.413.828A Nikkaji
    ZINC000299817263 ZINC
    CB52673102 ChemicalBook
    CCQ6IR3CU2 FDA SRS
    The data in this table is sourced from UniChem at EBI.