Dataset

3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3.1d

This dataset contains NMR spectra obtained for the sample -3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3 date: 2021-07-18T00:38:51.000Z isFt: true name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/1 phc0: -61.58949 phc1: 39.36362 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2216308760583443 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1501 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0004500000000003943 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-07-18T01:20:50.000Z isFt: true name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/2 phc0: -138.2244 phc1: 67.55676 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 59.15921633519825 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1499 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 512 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 5 relaxationTime: 4 acquisitionTime: 0.0000672 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-07-18T01:28:41.000Z isFt: false name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/3 phc0: 0 phc1: 0 type: NMR FID DECIM: 672 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1512 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9838256835938 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-07-18T01:31:34.000Z isFt: false name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/4 phc0: 174.2729 phc1: 249.6 type: NMR FID DECIM: 992 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1497 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9840087890625 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 15384.615384615385 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-07-18T01:32:25.000Z isFt: false name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/5 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1508 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19516.003122560498 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-07-18T01:34:33.000Z isFt: false name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/6 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1483 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-07-18T01:37:54.000Z isFt: false name: 3_SODXXI_003_C19_IMINE_FULL_07_17_2021-CP3/7 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1497 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19516.003122560498 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C28H36N2O4/c1-18(31)33-21-11-14-28(17-30-26-6-4-5-15-29-26)20(16-21)7-8-22-23-9-10-25(34-19(2)32)27(23,3)13-12-24(22)28/h4-7,15,17,21-25H,8-14,16H2,1-3H3/b30-17+
SMILES CC(=O)OC1CCC2(/C=N/C3=NC=CC=C3)C(=CCC3C2CCC2(C)C(OC(C)=O)CCC32)C1
InChI Key RGLFMADTEZTXHV-OCSSWDANSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p70.s564.d2995
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D2995
Version
Author Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language english
MetadataPublished 2024-06-16 20:19:13
Related Molecule
  • nfdi4chem-mol2467 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z)

    Temperature : 298.1499 K

    magnetic field strength : 11.743848641495527 Tesla

    number of scans : 512 scans

    nuclear magnetic resonance pulse sequence : udeft

    Spectral Width : 236.636865340793

    number of data points : 5 points

    relaxation time measurement : 4 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.