Dataset

AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL.hsqc

This dataset contains NMR spectra obtained for the sample -AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL date: 2024-01-08T22:51:30.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/1 phc0: -93.72746 phc1: 49.68005 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1491 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 24703.557312252968 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-01-09T04:42:32.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/2 phc0: -16.55622 phc1: -163.1828 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 70.991059602238 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1494 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 512 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 5 relaxationTime: 4 acquisitionTime: 0.00005599999999999992 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15625 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-01-09T04:49:15.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/3 phc0: -5.940369 phc1: 234.8051 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 70.991059602238 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9910888671875 temperature: 298.1491 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 283.964238408952 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00005599999999999992 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15625 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-01-09T05:02:05.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/4 phc0: -75.8622 phc1: 348.861 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 70.99247931054725 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9910888671875 temperature: 298.1513 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 256 pulseSequence: deptsp135 spectralWidth: 283.969917242189 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00005600000000000007 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 15625 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-01-09T05:09:34.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/5 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 3.6.2 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: 298.1504 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 8 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: 24703.557312252968 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-01-09T05:20:13.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/6 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 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: 298.1494 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 8 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: 24703.557312252968 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-01-09T05:21:47.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24588983499355 isComplex: false 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 fieldStrength: 11.746350827011339 numberOfScans: 1 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: 24703.557312252968 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-01-09T06:05:53.000Z isFt: true name: AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_08_2024_FULL/8 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.33245122942065 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1491 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00030000000000000003 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 24703.557312252968 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C22H38O3Si/c1-21-11-10-18-16(17(21)8-9-19(21)24)7-6-14-12-15(23)13-20(22(14,18)2)25-26(3,4)5/h12,15-20,23-24H,6-11,13H2,1-5H3/t15?,16?,17?,18?,19-,20-,21-,22-/m0/s1
SMILES	C[C@]12CCC3C(CCC4=CC(O)C[C@H](O[Si](C)(C)C)[C@@]43C)C1CC[C@@H]2O
InChI Key	RNOPMFBADSIDRA-XLVMOJGQSA-N

Data and Resources

AEII-050B_FULL_NaBH4_3OH_delta4_TMSC1_17OH_01_0...HTML

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Related Molecule ⌄

nfdi4chem-mol7839 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p98.s858.d4235
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D4235
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-20 23:01:25
Related Molecule	nfdi4chem-mol7839 (Unknown Molecule)

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.1504 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : [12.983576218522, 164.962602395549] number of data points : 5 points relaxation time measurement : 1.5 seconds

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