Dataset

S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5[1]

This dataset contains NMR spectra obtained for the sample -S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5 date: 2021-06-28T19:11:19.000Z isFt: true name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/1 phc0: -60.60878 phc1: 43.06605 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: 0.6248336838914094 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.149 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 33 relaxationTime: 1 acquisitionTime: 0.001600000000001402 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-06-29T02:49:05.000Z isFt: true name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/2 phc0: -118.653 phc1: 37.52365 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: 15.775791022719535 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1521 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 1024 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 16 relaxationTime: 4 acquisitionTime: 0.000252 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2021-06-29T03:17:02.000Z isFt: false name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/3 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: 298.1476 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9838256835938 fieldStrength: 11.743848641495527 numberOfScans: 512 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: 2021-06-29T03:39:42.000Z isFt: false name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/5 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: 298.1497 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: 2021-06-29T03:43:01.000Z isFt: false name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/6 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: 298.1516 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 12 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: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2021-06-29T04:12:45.000Z isFt: false name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/7 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: 298.1498 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 8 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: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2021-06-29T04:21:00.000Z isFt: false name: S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_PDT_06_28_2021-CPS4-5/8 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 3.6.2 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: noesy groupDelay: 67.9842834472656 temperature: 298.1475 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9842834472656 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19516.003122560498 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C23H34O3/c1-22-11-9-16(26-21-4-3-13-25-21)14-15(22)5-6-17-18-7-8-20(24)23(18,2)12-10-19(17)22/h5,16-19,21H,3-4,6-14H2,1-2H3
SMILES	CC12CCC3C(CC=C4CC(OC5CCCO5)CCC43C)C1CCC2=O
InChI Key	YIADECCLXFFBIT-UHFFFAOYSA-N

Data and Resources

S4-5_SODXX_112D_FULL_REGULAR_IMINE_FeCl3_H2O2_P...HTML

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Related Molecule ⌄

nfdi4chem-mol6765 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p70.s562.d2978
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2978
Version
Author	Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language	english
MetadataPublished	2024-06-16T20:19:13.000000Z
Related Molecule	nfdi4chem-mol6765 (Unknown Molecule)

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.149 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.9946778845251 number of data points : 33 points relaxation time measurement : 1 seconds

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