Dataset

actinoquinonal_A_NMR_Data.1d

This dataset contains NMR spectra obtained for the sample -actinoquinonal_A_NMR_Data date: 2021-10-02T04:26:18.000Z isFt: true name: actinoquinonal_A_NMR_Data/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 10.01513082882905 isComplex: false probeName: 5 mm TXI D/1H-13C/15N XYZ-GRD Z8323/141 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 600.05,600.05 fieldStrength: 14.093131413328843 numberOfScans: 256 pulseSequence: cosygpqf spectralWidth: 20.0302616576581,20 numberOfPoints: 3 relaxationTime: 1.5 acquisitionTime: 0.0000832000000000001 frequencyOffset: 3607.619024023734,3607.619024023734 originFrequency: 600.053607619024,600.053607619024 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2021-10-03T09:12:33.000Z isFt: true name: actinoquinonal_A_NMR_Data/0 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.41729699776872503 isComplex: false probeName: 5 mm TXI D/1H-13C/15N XYZ-GRD Z8323/141 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 600.05,150.882693 fieldStrength: 14.093131413328843 numberOfScans: 256 pulseSequence: hmbcgplpndqf spectralWidth: 20.0302558928988,222.095059442626 numberOfPoints: 49 relaxationTime: 1.5 acquisitionTime: 0.0019968000000000013 frequencyOffset: 3780.3160000748903,16597.096230015042 originFrequency: 600.053780316,150.89929009623 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 date: 2021-10-02T18:55:08.000Z isFt: true name: actinoquinonal_A_NMR_Data/0 phc0: -65.8161,0 phc1: 0,0 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 5.007565475493225 isComplex: false probeName: 5 mm TXI D/1H-13C/15N XYZ-GRD Z8323/141 experiment: hsqc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 600.05,150.882693 fieldStrength: 14.093131413328843 numberOfScans: 128 pulseSequence: hsqcetgpsi2 spectralWidth: 20.0302619019729,220 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00016640000000000006 frequencyOffset: 3600.300000016432,16597.096230015042 originFrequency: 600.0536003,150.89929009623 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-12-23T09:41:36.000Z isFt: true name: actinoquinonal_A_NMR_Data/0 phc0: -162.15,90 phc1: 0,-180 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 4.00605238039458 isComplex: false probeName: 5 mm TXI D/1H-13C/15N XYZ-GRD Z8323/141 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 600.05,600.05 fieldStrength: 14.093131413328843 numberOfScans: 64 pulseSequence: noesyphpp spectralWidth: 20.0302619019729,20 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0002080000000000001 frequencyOffset: 3600.300000016432,3600.300000016432 originFrequency: 600.0536003,600.0536003 pulseStrength90: 25000 experimentNumber: 0 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: {"year":2021,"month":10,"day":23} isFt: true name: actinoquinonal_A_13C.jdf type: NMR SPECTRUM isFid: false title: title: Parameter file, TOPSPIN Version 2.1 / comment: Parameter file, TOPSPIN Version 2.1 / author:nmr / site: author: nmr nucleus: 13C solvent: CHLOROFORM-D metadata: [object Object] dimension: 1 isComplex: true probeName: null experiment: 1d temperature: 298 baseFrequency: 150.91875159839753 fieldStrength: 14.093496686836302 numberOfScans: 25600 pulseSequence: zgpg30 spectralWidth: null numberOfPoints: 32768 relaxationTime: NA acquisitionMode: 0 acquisitionTime: NA frequencyOffset: null originFrequency: null pulseStrength90: null spectralWidthClipped: null date: {"year":2021,"month":5,"day":13} isFt: false name: actinoquinonal_A_1H.jdf type: NMR SPECTRUM isFid: true title: title: 210515 1 / comment: single_pulse / author:delta / site: JNM-ECS400 author: delta nucleus: 1H solvent: CHLOROFORM-D metadata: [object Object] dimension: 1 isComplex: true probeName: 2772 experiment: 1d sampleName: 2105151 temperature: 292.54999999999995 baseFrequency: 399.79256015247455 digitalFilter: 19.686298370361328 fieldStrength: 9.389766 numberOfScans: 16 pulseSequence: proton.jxp spectralWidth: 23.75913755462968 numberOfPoints: 16384 relaxationTime: 5 acquisitionMode: 0 acquisitionTime: 1.7249075200000001 frequencyOffset: 1998.9628007623728 originFrequency: 399.78219837825003 pulseStrength90: 39682.53968253968 spectralWidthClipped: 19006817.414588254

Chemical Information

InChI	InChI=1S/C21H23NO7/c1-9(2)3-4-14-16-10(5-11(29-14)7-15(24)25)6-12-17(21(16)28)19(26)13(8-23)18(22)20(12)27/h6,8-9,11,14,28H,3-5,7,22H2,1-2H3,(H,24,25)/t11-,14-/m0/s1
SMILES	CC(C)CC[C@@H]1O[C@H](CC(=O)O)CC2=CC3=C(C(=O)C(C=O)=C(N)C3=O)C(O)=C21
InChI Key	NPGKFFQPHSMESG-FZMZJTMJSA-N

Data and Resources

actinoquinonal_A_NMR_Data.1dHTML

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Related Molecule ⌄

nfdi4chem-mol6436 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p85.s729.d3592
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D3592
Version
Author	Yanagisawa, K., Kaneko, K., Ikeda, H., Iwata, S., Muranaka, A., Koshino, H., Nagao, N., Watari, S., Nishimura, S., Shinzato, N., Onaka, H., Kakeya, H.
Maintainer
Language	english
MetadataPublished	2024-11-12 00:06:28
Related Molecule	nfdi4chem-mol6436 (Unknown Molecule)

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Temperature : 298 K magnetic field strength : 14.093496686836302 Tesla number of scans : 25600 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : number of data points : 32768 points relaxation time measurement : NA seconds

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