Dataset

AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL.1d

This dataset contains NMR spectra obtained for the sample -AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL date: 2025-03-06T04:36:29.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/1 phc0: -59.77311 phc1: 41.70211 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: 298.1502 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 200 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 23809.52380952381 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-06T06:50:30.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/10 phc0: -31.63126 phc1: 255.6108 type: NMR Spectrum DECIM: 992 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 40.07639961064025 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1515 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00009920000000037773 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 14662.756598240469 experimentNumber: 10 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-06T04:52:39.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/2 phc0: -20.12515 phc1: -98.73821 type: NMR Spectrum DECIM: 21706.6666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 2H reverse: false solvent: CDCl3 dimension: 1 increment: 3.000307377442475 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9847564697266 temperature: 298.1499 spectrumSize: 65536 baseFrequency: 76.773 fieldStrength: 11.746718265873575 numberOfScans: 300 pulseSequence: zg2h spectralWidth: 12.0012295097699 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.002170666666666662 frequencyOffset: 460.6380000069521 originFrequency: 76.773460638 pulseStrength90: 1000 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-06T05:34:45.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/3 phc0: -86.08632 phc1: -33.94525 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: 40.56631977270742 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1491 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 500 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 8 relaxationTime: 4 acquisitionTime: 0.00009799999999999985 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 14662.756598240469 experimentNumber: 3 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2025-03-06T05:50:07.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/4 phc0: -157.9219,-1.861549 phc1: -3.142803,0 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: 298.1507 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,199.776832419684 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00030800000000000033 frequencyOffset: 2350.610999997116,10689.412025001842 originFrequency: 500.132350611,125.768477938025 pulseStrength90: 23809.52380952381 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2025-03-06T06:11:43.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 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: 298.1505 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 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: 23809.52380952381 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2025-03-06T06:13:42.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_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,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: 23809.52380952381 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2025-03-06T06:36:27.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/7 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: 298.1516 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 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: 23809.52380952381 experimentNumber: 7 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2025-03-06T06:39:45.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/8 phc0: 0,180 phc1: 0,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.4993384220654873 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: tocsy groupDelay: 76 temperature: 298.1506 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: mlevphpr.2 spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 23809.52380952381 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2025-03-06T06:47:37.000Z isFt: true name: AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03.05.2025_FULL/9 phc0: -238.0224 phc1: 74.32818 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 59.159216335354 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1495 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00006719999999982307 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 14662.756598240469 experimentNumber: 9 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C25H44O3Si.C2H6/c1-23(2,3)29(6,7)28-17-14-16-8-9-18-19-10-11-21(26)24(19,4)13-12-20(18)25(16,5)22(27)15-17;1-2/h14,17-22,26-27H,8-13,15H2,1-7H3;1-2H3/t17-,18?,19?,20?,21+,22-,24+,25+;/m1./s1/i21D,22D;
SMILES	CC.[2H][C@]1(O)CCC2C3CCC4=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]([2H])(O)[C@]4(C)C3CC[C@@]21C
InChI Key	UVCOMUSIWVTRAW-BZIGOVRDSA-N

Data and Resources

AEIV-086B_C1_C17_b_diol_C3_OTBDMS_deuterated_03...HTML

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Related Molecule ⌄

nfdi4chem-mol8043 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p98.s870.d4344
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D4344
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-20 23:01:25
Related Molecule	nfdi4chem-mol8043 (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 : 298.1491 K magnetic field strength : 11.743848641495527 Tesla number of scans : 500 scans nuclear magnetic resonance pulse sequence : udeft Spectral Width : 283.964238408952 number of data points : 8 points relaxation time measurement : 4 seconds

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