Dataset

7_SRD_final_citronellol_lipase_then_Asn_derivatization_04282025[15]

This dataset contains NMR spectra obtained for the sample -7_SRD_final_citronellol_lipase_then_Asn_derivatization_04282025 date: 2025-04-29T07:20:52.000Z isFt: true name: 7_SRD_final_citronellol_lipase_then_Asn_derivatization_04282025/15 phc0: -57.99245 phc1: 35.72514 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: 298.1497 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 50 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 23809.52380952381 experimentNumber: 15 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-04-29T07:34:47.000Z isFt: false name: 7_SRD_final_citronellol_lipase_then_Asn_derivatization_04282025/16 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: 0.0000769999999999998 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.15 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 10 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: 16 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4

Chemical Information

InChI	InChI=1S/C48H50N2O5/c1-34(2)18-17-19-35(3)30-31-54-46(52)44(49-47(53)55-33-43-41-28-15-13-26-39(41)40-27-14-16-29-42(40)43)32-45(51)50-48(36-20-7-4-8-21-36,37-22-9-5-10-23-37)38-24-11-6-12-25-38/h4-16,18,20-29,35,43-44H,17,19,30-33H2,1-3H3,(H,49,53)(H,50,51)/t35?,44-/m0/s1
SMILES	CC(C)=CCCC(C)CCOC(=O)[C@H](CC(=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=C1C=CC=C2
InChI Key	UOGZEVMUDNNXTE-RNOSVXDJSA-N

Data and Resources

7_SRD_final_citronellol_lipase_then_Asn_derivat...HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p111.s1147.d4966
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D4966
Version
Author
Maintainer
Language	english
MetadataPublished	2025-05-01T21:10:12.000000Z
Related 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 : 298.1497 K magnetic field strength : 11.746350827011339 Tesla number of scans : 50 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.9946778845251 number of data points : 5 points relaxation time measurement : 1 seconds

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