Dataset

ghe-190515-093343_oa.1d

This dataset contains NMR spectra obtained for the sample -ghe-190515-093343_oa date: 2019-05-15T08:48:08.000Z isFt: false name: ghe-190515-093343_oa/1 phc0: 34.17646 phc1: -15.23239 type: NMR FID DECIM: 3328 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00008319999999999984 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 digitalFilter: 67.9842681884766 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0008319999999999984 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-15T08:48:08.000Z isFt: true name: ghe-190515-093343_oa/1 phc0: 34.17646 phc1: -15.23239 type: NMR Spectrum DECIM: 3328 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.00232508628897 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0008319999999999984 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C43H45BF2N8O10S2.K/c1-28-21-30(3)52-42(28)41(43-29(2)22-31(4)53(43)44(52,45)46)34-9-15-38(16-10-34)63-25-36-24-51(50-48-36)17-18-61-19-20-62-26-39(55)47-35-11-5-32(6-12-35)23-40(49-64-66(58,59)60)65-27-33-7-13-37(14-8-33)54(56)57;/h5-16,21-22,24H,17-20,23,25-27H2,1-4H3,(H,47,55)(H,58,59,60);/q;+1/p-1/b49-40-;
SMILES	CC1=CC(C)=[N+]2C1=C(C1=CC=C(OCC3=CN(CCOCCOCC(=O)NC4=CC=C(C/C(=N/OS(=O)(=O)[O-])SCC5=CC=C([N+](=O)[O-])C=C5)C=C4)N=N3)C=C1)C1=C(C)C=C(C)N1[B-]2(F)F.[K+]
InChI Key	DOJKYLSRROQVMZ-JRXBWLDWSA-M

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p60.s396.d2037
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D2037
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:41:37.086459
MetadataModified	2024-09-23T09:28:51.938856
MetadataPublished	2024-02-18 19:41:59

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 Temperature : 297.16 K magnetic field strength : 7.049031799154046 Tesla number of scans : 24 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 20.0232508628897 number of data points : 11 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
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