Dataset

500 MHz[E sinica-lower concentration-500 MHz.jdf]

This dataset contains NMR spectra obtained for the sample -500 MHz date: {"year":2023,"month":8,"day":21} isFt: false name: E sinica-higher concentration-500 MHz.jdf type: NMR SPECTRUM isFid: true title: title: 20230816 Zheng Rui Qi MHSWJ-15.81 / comment: single_pulse / author:delta / site: author: delta nucleus: 1H solvent: METHANOL-D4 metadata: [object Object] dimension: 1 isComplex: true probeName: 2803 experiment: 1d sampleName: 20230816ZhengR temperature: 298.15 baseFrequency: 500.1728786285406 digitalFilter: 19.90568125 fieldStrength: 11.7473579 numberOfScans: 128 pulseSequence: proton.jxp spectralWidth: 22.55596281226459 numberOfPoints: 35000 relaxationTime: 30 acquisitionMode: 0 acquisitionTime: 3.1024 frequencyOffset: 3001.0372717712435 originFrequency: 500.15991520961256 pulseStrength90: 38302.43603493182 spectralWidthClipped: 18044302.567683745 date: {"year":2023,"month":3,"day":15} isFt: false name: E sinica-lower concentration-500 MHz.jdf type: NMR SPECTRUM isFid: true title: title: 20230320_MHSWJ_NB_CD3OD / comment: single_pulse / author:delta / site: author: delta nucleus: 1H solvent: METHANOL-D4 metadata: [object Object] dimension: 1 isComplex: true probeName: 2803 experiment: 1d sampleName: 20230320_MHSWJ_N temperature: 298.15 baseFrequency: 500.1728786285406 digitalFilter: 19.90575234375 fieldStrength: 11.7473579 numberOfScans: 32 pulseSequence: proton.jxp spectralWidth: 24.992006795989163 numberOfPoints: 40000 relaxationTime: 30 acquisitionMode: 0 acquisitionTime: 3.2 frequencyOffset: 2500.8643931427027 originFrequency: 500.15991520961256 pulseStrength90: 38302.43603493182 spectralWidthClipped: 19993087.244993586 date: {"year":2023,"month":3,"day":30} isFt: false name: Ephedrine-500 HMz.jdf type: NMR SPECTRUM isFid: true title: title: 20230320_MHJ_CD3OD / comment: single_pulse / author:delta / site: author: delta nucleus: 1H solvent: METHANOL-D4 metadata: [object Object] dimension: 1 isComplex: true probeName: 2803 experiment: 1d sampleName: 20230320_MHJ_CD3 temperature: 298.15 baseFrequency: 500.1728786285406 digitalFilter: 19.90575234375 fieldStrength: 11.7473579 numberOfScans: 32 pulseSequence: proton.jxp spectralWidth: 24.992006795989163 numberOfPoints: 40000 relaxationTime: 30 acquisitionMode: 0 acquisitionTime: 3.2 frequencyOffset: 2500.8643931427027 originFrequency: 500.15991520961256 pulseStrength90: 38302.43603493182 spectralWidthClipped: 19993087.244993586 date: {"year":2023,"month":3,"day":2} isFt: false name: Methylephedrine-500 MHz.jdf type: NMR SPECTRUM isFid: true title: title: 20230320_JJMHJ_CD3OD / comment: single_pulse / author:delta / site: author: delta nucleus: 1H solvent: METHANOL-D4 metadata: [object Object] dimension: 1 isComplex: true probeName: 2803 experiment: 1d sampleName: 20230320_JJMHJ_C temperature: 298.15 baseFrequency: 500.1728786285406 digitalFilter: 19.90575234375 fieldStrength: 11.7473579 numberOfScans: 32 pulseSequence: proton.jxp spectralWidth: 24.992006795989163 numberOfPoints: 40000 relaxationTime: 30 acquisitionMode: 0 acquisitionTime: 3.2 frequencyOffset: 2500.8643931427027 originFrequency: 500.15991520961256 pulseStrength90: 38302.43603493182 spectralWidthClipped: 19993087.244993586 date: {"year":2023,"month":3,"day":7} isFt: false name: Pseudoephedrine-500 MHz.jdf type: NMR SPECTRUM isFid: true title: title: 20230320_WMHJ_CD3OD / comment: single_pulse / author:delta / site: author: delta nucleus: 1H solvent: METHANOL-D4 metadata: [object Object] dimension: 1 isComplex: true probeName: 2803 experiment: 1d sampleName: 20230320_WMHJ_CD temperature: 298.15 baseFrequency: 500.1728786285406 digitalFilter: 19.90575234375 fieldStrength: 11.7473579 numberOfScans: 32 pulseSequence: proton.jxp spectralWidth: 24.992006795989163 numberOfPoints: 40000 relaxationTime: 30 acquisitionMode: 0 acquisitionTime: 3.2 frequencyOffset: 2500.8643931427027 originFrequency: 500.15991520961256 pulseStrength90: 38302.43603493182 spectralWidthClipped: 19993087.244993586

Chemical Information

InChI	InChI=1S/C11H17NO.2C10H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;21-8(11-2)10(12)9-6-4-3-5-7-9/h4-9,11,13H,1-3H3;23-8,10-12H,1-2H3/t9-,11-;8-,10+;8-,10-/m000/s1
SMILES	CN[C@@H](C)[C@@H](O)C1=CC=CC=C1.CN[C@@H](C)[C@H](O)C1=CC=CC=C1.C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C
InChI Key	UZKXKFYFVDAZGU-DCOTZVEPSA-N

Data and Resources

500 MHz[E sinica-lower concentration-500 MHz.jdf]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p120.s1243.d5336
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D5336
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-30T11:12:27.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : METHANOL-D4 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 2803 Temperature : 298.15 K magnetic field strength : 11.7473579 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : proton.jxp Spectral Width : 24.992006795989163 number of data points : 40000 points relaxation time measurement : 30 seconds

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