Dataset

S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6[2]

This dataset contains NMR spectra obtained for the sample -S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6 date: 2022-04-30T14:43:49.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/1 phc0: -111.0812 phc1: 49.81063 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: 0.399893557690502 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1486 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 51 relaxationTime: 1 acquisitionTime: 0.0025000000000021906 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-04-30T16:05:28.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/2 phc0: -130.9133 phc1: 62.47612 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: 47.3273730681586 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1527 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 1024 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 6 relaxationTime: 4 acquisitionTime: 0.000084 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-04-30T16:32:43.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/3 phc0: -46.39784 phc1: 322.7793 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 16.90263323867257 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1531 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 512 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.00023519999999938076 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-04-30T16:48:35.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/4 phc0: 36.71667 phc1: 181.7122 type: NMR Spectrum DECIM: 992 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 20.038199805320126 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1491 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 256 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.00019840000000075547 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 15384.615384615385 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-04-30T16:50:08.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.1639265566623664 isComplex: false 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 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0004620000000000001 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19516.003122560498 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-04-30T16:55:59.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/6 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 3.6.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.2458940546305 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1465 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 6 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: 19516.003122560498 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2022-04-30T17:11:43.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24589145792955 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1491 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 12 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: 19516.003122560498 experimentNumber: 7 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-04-30T17:34:02.000Z isFt: true name: S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_ALK_04_26_2022-CPS4-6/8 phc0: -272.3651,267.7845 phc1: 21.99316,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.99947073765239 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1498 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0005000000000000001 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/C29H40N2O6/c1-18(32)36-21-9-12-28(17-30-16-20-6-4-5-13-31-20)24-10-11-27(3)23(7-8-26(27)37-19(2)33)22(24)14-25(34)29(28,35)15-21/h4-6,13,17,21-26,34-35H,7-12,14-16H2,1-3H3/b30-17+
SMILES	CC(=O)OC1CCC2(/C=N/CC3=NC=CC=C3)C3CCC4(C)C(OC(C)=O)CCC4C3CC(O)C2(O)C1
InChI Key	OXBGVMVPICDYIQ-OCSSWDANSA-N

Data and Resources

S4-6_SODXXIII_113F_FULL_Cu(OTf)2_C19_IMINE_D5_A...HTML

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Related Molecule ⌄

nfdi4chem-mol5259 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p70.s554.d2921
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2921
Version
Author	Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language	english
MetadataPublished	2024-06-16T20:19:13.000000Z
Related Molecule	nfdi4chem-mol5259 (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 : 298.1527 K magnetic field strength : 11.743848641495527 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : udeft Spectral Width : 236.636865340793 number of data points : 6 points relaxation time measurement : 4 seconds

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