Dataset

olindenone A (1)[1H]

This dataset contains NMR spectra obtained for the sample -olindenone A (1)date: 2015-07-14T09:21:10.000ZisFt: falsename: olindenone A (1)/0type: NMR FIDDECIM: 6aqMod: 1isFid: truetitle: Parameter file, TOPSPIN Version 2.1DSPFVS: 10nucleus: 13Csolvent: CDCl3dimension: 1increment: 0.000020850000000000022isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 294.7spectrumSize: 11baseFrequency: 100.612769digitalFilter: 59.08333333333333fieldStrength: 9.395689478854546numberOfScans: 6144pulseSequence: zgpg30spectralWidth: 238.323801812239numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00020850000000000022frequencyOffset: 10060.802853004701originFrequency: 100.622829802853pulseStrength90: 31250experimentNumber: 0acquisitionScheme: 0date: 2015-06-24T19:04:53.000ZisFt: falsename: olindenone A (1)/0phc0: -43.00757phc1: 5.117047type: NMR FIDDECIM: 16aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00005879999999999994isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170experiment: 1dgroupDelay: -1temperature: 295.6spectrumSize: 32768baseFrequency: 500.13digitalFilter: 71.625fieldStrength: 11.746350827011339numberOfScans: 64pulseSequence: zg30spectralWidth: 17.0022630859004numberOfPoints: 65536relaxationTime: 1acquisitionTime: 3.853457999999996frequencyOffset: 3500.910000013846originFrequency: 500.13350091pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2015-06-24T19:04:53.000ZisFt: truename: olindenone A (1)/0phc0: -43.00757phc1: 5.117047type: NMR SpectrumDECIM: 16aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00025943790472114745isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170experiment: 1dgroupDelay: -1temperature: 295.6spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 64pulseSequence: zg30spectralWidth: 17.0022630859004numberOfPoints: 65536relaxationTime: 1acquisitionTime: 3.853457999999996frequencyOffset: 3500.910000013846originFrequency: 500.13350091pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1isFt: falsename: olindenone A (1)/0phc0: 0,0phc1: 0,0type: NMR FIDDECIM: 32,1aqMod: 3,2isFid: truetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,1Hreverse: false,falsesolvent: CDCl3dimension: 2increment: 0.0000903999999999996,0.0007256815686274478isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,experiment: cosygroupDelay: -1,-1temperature: 295.4,300spectrumSize: 1024,1024baseFrequency: 500.13,500.13digitalFilter: 72.125fieldStrength: 11.746350827011339numberOfScans: 8,16pulseSequence: cosygpqf,mlevtpspectralWidth: 11.0590237753418,11.0590237753418numberOfPoints: 2048,256relaxationTime: 1acquisitionTime: 0.18504879999999918frequencyOffset: 2160.278000019389,2160.278000019389originFrequency: 500.132160278,500.132160278pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,3isFt: truename: olindenone A (1)/0phc0: 0,0phc1: 0,0type: NMR SpectrumDECIM: 32,1aqMod: 3,2isFid: falsetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,1Hreverse: false,falsesolvent: CDCl3dimension: 2increment: 0.005402551917607132,0.0433687206876149isComplex: falseprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,experiment: cosygroupDelay: -1,-1temperature: 295.4,300spectrumSize: 1024,1024baseFrequency: 500.13,500.13fieldStrength: 11.746350827011339numberOfScans: 8,16pulseSequence: cosygpqf,mlevtpspectralWidth: 11.0590237753418,11.0590237753418numberOfPoints: 2048,256relaxationTime: 1acquisitionTime: 0.18504879999999918frequencyOffset: 2160.278000019389,2160.278000019389originFrequency: 500.132160278,500.132160278pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,3date: 2015-07-14T11:18:36.000ZisFt: falsename: olindenone A (1)/0type: NMR FIDDECIM: 6aqMod: 1isFid: truetitle: Parameter file, TOPSPIN Version 2.1DSPFVS: 10nucleus: 13Csolvent: CDCl3dimension: 1increment: 0.000020850000000000022isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: deptgroupDelay: -1temperature: 294.1spectrumSize: 11baseFrequency: 100.612769digitalFilter: 59.08333333333333fieldStrength: 9.395689478854546numberOfScans: 2048pulseSequence: dept135spectralWidth: 238.323801812239numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00020850000000000022frequencyOffset: 10060.802853004701originFrequency: 100.622829802853pulseStrength90: 31250experimentNumber: 0acquisitionScheme: 0isFt: falsename: olindenone A (1)/0phc0: 0,0phc1: 0,0type: NMR FIDDECIM: 32,1aqMod: 3,2isFid: truetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.0000903999999999996,0.0007256815686274478isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,09experiment: hmbcgroupDelay: -1,-1temperature: 298.4,300spectrumSize: 2048,1024baseFrequency: 500.13,125.757789digitalFilter: 72.125fieldStrength: 11.746350827011339numberOfScans: 32,16pulseSequence: hmbcgplpndqf,spectralWidth: 11.0590237753418,250.031444696677numberOfPoints: 2048,256relaxationTime: 1acquisitionTime: 0.18504879999999918frequencyOffset: 2160.278000019389,12555.280705001336originFrequency: 500.132160278,125.770344280705pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,3isFt: truename: olindenone A (1)/0phc0: 0,0phc1: 0,0type: NMR SpectrumDECIM: 32,1aqMod: 3,2isFid: falsetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.005402551917607132,0.9805154693987334isComplex: falseprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,09experiment: hmbcgroupDelay: -1,-1temperature: 298.4,300spectrumSize: 2048,1024baseFrequency: 500.13,125.757789fieldStrength: 11.746350827011339numberOfScans: 32,16pulseSequence: hmbcgplpndqf,spectralWidth: 11.0590237753418,250.031444696677numberOfPoints: 2048,256relaxationTime: 1acquisitionTime: 0.18504879999999918frequencyOffset: 2160.278000019389,12555.280705001336originFrequency: 500.132160278,125.770344280705pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,3isFt: falsename: olindenone A (1)/0phc0: -107.55,0phc1: 0,0type: NMR FIDDECIM: 32,1aqMod: 3,2isFid: truetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.0000903999999999996,0.0007256815686274478isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,09experiment: hsqcgroupDelay: -1,-1temperature: 295.9,300spectrumSize: 1024,1024baseFrequency: 500.13,125.757789digitalFilter: 72.125fieldStrength: 11.746350827011339numberOfScans: 16,16pulseSequence: hsqcetgp,hxcospectralWidth: 11.0590237753418,179.891419338254numberOfPoints: 2048,256relaxationTime: 1acquisitionTime: 0.18504879999999918frequencyOffset: 2160.278000019389,9379.17492599638originFrequency: 500.132160278,125.767168174926pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: Echo-antiecholinearPredictionBin: 0,512lpNumberOfCoefficients: 0,32windowMultiplicationMode: 4,4isFt: truename: olindenone A (1)/0phc0: -107.55,0phc1: 0,0type: NMR SpectrumDECIM: 32,1aqMod: 3,2isFid: falsetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.005402551917607132,0.7054565464245255isComplex: falseprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,09experiment: hsqcgroupDelay: -1,-1temperature: 295.9,300spectrumSize: 1024,1024baseFrequency: 500.13,125.757789fieldStrength: 11.746350827011339numberOfScans: 16,16pulseSequence: hsqcetgp,hxcospectralWidth: 11.0590237753418,179.891419338254numberOfPoints: 2048,256relaxationTime: 1acquisitionTime: 0.18504879999999918frequencyOffset: 2160.278000019389,9379.17492599638originFrequency: 500.132160278,125.767168174926pulseStrength90: 30303.030303030304experimentNumber: 0acquisitionScheme: Echo-antiecholinearPredictionBin: 0,512lpNumberOfCoefficients: 0,32windowMultiplicationMode: 4,4date: 2015-08-05T14:26:16.000ZisFt: falsename: NOEDIFF/2phc0: 303.8024phc1: 6.646636type: NMR FIDDECIM: 16aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00005879999999999994isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170experiment: 1dgroupDelay: -1temperature: 294.9spectrumSize: 32768baseFrequency: 500.13digitalFilter: 71.625fieldStrength: 11.746350827011339numberOfScans: 16pulseSequence: zg30spectralWidth: 17.0022630859004numberOfPoints: 65536relaxationTime: 1acquisitionTime: 3.853457999999996frequencyOffset: 3500.910000013846originFrequency: 500.13350091pulseStrength90: 30303.030303030304experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2015-08-05T14:26:16.000ZisFt: truename: NOEDIFF/2phc0: 303.8024phc1: 6.646636type: NMR SpectrumDECIM: 16aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00025943790472114745isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170experiment: 1dgroupDelay: -1temperature: 294.9spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 16pulseSequence: zg30spectralWidth: 17.0022630859004numberOfPoints: 65536relaxationTime: 1acquisitionTime: 3.853457999999996frequencyOffset: 3500.910000013846originFrequency: 500.13350091pulseStrength90: 30303.030303030304experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1isFt: falsename: NOEDIFF/600phc0: 312.427,0phc1: 7.085266,0type: NMR FIDDECIM: 16,1aqMod: 3,2isFid: truetdOff: 0,0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12,0nucleus: 1H,1Hreverse: false,falsesolvent: CDCl3dimension: 2increment: 0.00005879999999999998,3.8534579999999985isComplex: trueprobeName: 5 mm BBI 1H-BB-D Z-GRD Z8107/170,experiment: nullgroupDelay: -1,-1temperature: 296.1,300spectrumSize: 32768,1024baseFrequency: 500.13,500.13digitalFilter: 71.625fieldStrength: 11.746350827011339numberOfScans: 214,16pulseSequence: noedif,mlevtpspectralWidth: 17.0022630828408,1.99946613854208numberOfPoints: 65536,2relaxationTime: 1acquisitionTime: 3.8534579999999985frequencyOffset: 3501.000000028398,3501.000000028398originFrequency: 500.133501,500.133501pulseStrength90: 30303.030303030304experimentNumber: 600acquisitionScheme: undefinedlinearPredictionBin: 0,0lpNumberOfCoefficients: 0,0windowMultiplicationMode: 1,3date: 2016-08-06T16:07:22.000ZisFt: falsename: glucose-1-13C - labeled/0phc0: -441.0821phc1: 10.27719type: NMR FIDDECIM: 6aqMod: 1isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000020850000000000022isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 100.612769digitalFilter: 59.08333333333333fieldStrength: 9.395689478854546numberOfScans: 20480pulseSequence: zgig30spectralWidth: 238.323801812239numberOfPoints: 8relaxationTime: 2acquisitionTime: 0.00014595000000000016frequencyOffset: 10060.802853004701originFrequency: 100.622829802853pulseStrength90: 31250experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-08-06T16:07:22.000ZisFt: truename: glucose-1-13C - labeled/0phc0: -441.0821phc1: 10.27719type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 34.04625740174843isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 100.612769fieldStrength: 9.395689478854546numberOfScans: 20480pulseSequence: zgig30spectralWidth: 238.323801812239numberOfPoints: 8relaxationTime: 2acquisitionTime: 0.00014595000000000016frequencyOffset: 10060.802853004701originFrequency: 100.622829802853pulseStrength90: 31250experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-08-05T19:54:30.000ZisFt: falsename: glucose-1-13C - labeled/0phc0: 200.3813phc1: -28.49067type: NMR FIDDECIM: 16aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.00006039999999999997isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 400.13digitalFilter: 71.625fieldStrength: 9.397691313082694numberOfScans: 16pulseSequence: zg30spectralWidth: 20.6885126702362numberOfPoints: 5relaxationTime: 1acquisitionTime: 0.00024159999999999988frequencyOffset: 2470.966543000941originFrequency: 400.132470966543pulseStrength90: 20833.333333333332experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-08-05T19:54:30.000ZisFt: truename: glucose-1-13C - labeled/0phc0: 200.3813phc1: -28.49067type: NMR SpectrumDECIM: 16aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 5.17212816755905isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 400.13fieldStrength: 9.397691313082694numberOfScans: 16pulseSequence: zg30spectralWidth: 20.6885126702362numberOfPoints: 5relaxationTime: 1acquisitionTime: 0.00024159999999999988frequencyOffset: 2470.966543000941originFrequency: 400.132470966543pulseStrength90: 20833.333333333332experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-09-06T01:28:06.000ZisFt: falsename: glucose-1-13C - unlabeled/0phc0: 164.9218phc1: 42.66162type: NMR FIDDECIM: 6aqMod: 1isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000020850000000000022isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 100.612769digitalFilter: 59.08333333333333fieldStrength: 9.395689478854546numberOfScans: 5120pulseSequence: zgig30spectralWidth: 238.323801812239numberOfPoints: 3relaxationTime: 2acquisitionTime: 0.000041700000000000045frequencyOffset: 10060.802853004701originFrequency: 100.622829802853pulseStrength90: 31250experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-09-06T01:28:06.000ZisFt: truename: glucose-1-13C - unlabeled/0phc0: 164.9218phc1: 42.66162type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 119.1619009061195isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 100.612769fieldStrength: 9.395689478854546numberOfScans: 5120pulseSequence: zgig30spectralWidth: 238.323801812239numberOfPoints: 3relaxationTime: 2acquisitionTime: 0.000041700000000000045frequencyOffset: 10060.802853004701originFrequency: 100.622829802853pulseStrength90: 31250experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-09-05T20:35:21.000ZisFt: falsename: glucose-1-13C - unlabeled/0phc0: 84.01418phc1: 18.08858type: NMR FIDDECIM: 16aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.00006039999999999997isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 400.13digitalFilter: 71.625fieldStrength: 9.397691313082694numberOfScans: 16pulseSequence: zg30spectralWidth: 20.6885126702362numberOfPoints: 5relaxationTime: 1acquisitionTime: 0.00024159999999999988frequencyOffset: 2470.966543000941originFrequency: 400.132470966543pulseStrength90: 20833.333333333332experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2016-09-05T20:35:21.000ZisFt: truename: glucose-1-13C - unlabeled/0phc0: 84.01418phc1: 18.08858type: NMR SpectrumDECIM: 16aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 2.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 5.17212816755905isComplex: trueprobeName: 5 mm Dual 13C/1H Z3756/0186experiment: 1dgroupDelay: -1temperature: 300spectrumSize: 32768baseFrequency: 400.13fieldStrength: 9.397691313082694numberOfScans: 16pulseSequence: zg30spectralWidth: 20.6885126702362numberOfPoints: 5relaxationTime: 1acquisitionTime: 0.00024159999999999988frequencyOffset: 2470.966543000941originFrequency: 400.132470966543pulseStrength90: 20833.333333333332experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2017-10-29T22:34:37.000ZisFt: falsename: pyruvate-3-13C - unlabeled/0phc0: 400.8768phc1: -225.5782type: NMR FIDDECIM: 576aqMod: 3isFid: truetdOff: -44title: Parameter file, TOPSPIN Version 3.2DSPFVS: -1nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000014400000000000028isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9837341308594temperature: 300.001spectrumSize: 32768baseFrequency: 150.927954digitalFilter: 67.9837341308594fieldStrength: 14.094356050004377numberOfScans: 30720pulseSequence: zgpg30spectralWidth: 230.034177533868numberOfPoints: 6relaxationTime: 0.5acquisitionTime: 0.00007200000000000014frequencyOffset: 15799.638999993704originFrequency: 150.943753639pulseStrength90: 22727.272727272728experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 8192lpNumberOfCoefficients: 4096windowMultiplicationMode: 1date: 2017-10-29T22:34:37.000ZisFt: truename: pyruvate-3-13C - unlabeled/0phc0: 400.8768phc1: -225.5782type: NMR SpectrumDECIM: 576aqMod: 3isFid: falsetdOff: -44title: Parameter file, TOPSPIN Version 3.2DSPFVS: -1nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 46.0068355067736isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9837341308594temperature: 300.001spectrumSize: 32768baseFrequency: 150.927954fieldStrength: 14.094356050004377numberOfScans: 30720pulseSequence: zgpg30spectralWidth: 230.034177533868numberOfPoints: 6relaxationTime: 0.5acquisitionTime: 0.00007200000000000014frequencyOffset: 15799.638999993704originFrequency: 150.943753639pulseStrength90: 22727.272727272728experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 8192lpNumberOfCoefficients: 4096windowMultiplicationMode: 1date: 2017-10-21T13:29:36.000ZisFt: falsename: pyruvate-3-13C - unlabeled/0phc0: 73.53463phc1: -33.9382type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 3.2DSPFVS: 20nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.0000415999999999998isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9841613769531temperature: 300.001spectrumSize: 65536baseFrequency: 600.23digitalFilter: 67.9841613769531fieldStrength: 14.097359000453913numberOfScans: 1pulseSequence: zgspectralWidth: 20.0243330927582numberOfPoints: 3relaxationTime: 1acquisitionTime: 0.0000831999999999996frequencyOffset: 1264.3100000104823originFrequency: 600.23126431pulseStrength90: 34482.75862068965experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 65536lpNumberOfCoefficients: 512windowMultiplicationMode: 1date: 2017-10-21T13:29:36.000ZisFt: truename: pyruvate-3-13C - unlabeled/0phc0: 73.53463phc1: -33.9382type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 3.2DSPFVS: 20nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 10.0121665463791isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9841613769531temperature: 300.001spectrumSize: 65536baseFrequency: 600.23fieldStrength: 14.097359000453913numberOfScans: 1pulseSequence: zgspectralWidth: 20.0243330927582numberOfPoints: 3relaxationTime: 1acquisitionTime: 0.0000831999999999996frequencyOffset: 1264.3100000104823originFrequency: 600.23126431pulseStrength90: 34482.75862068965experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 65536lpNumberOfCoefficients: 512windowMultiplicationMode: 1date: 2017-10-25T12:07:42.000ZisFt: falsename: pyruvate-3-13C- labeled comp 1/0phc0: 393.1631phc1: -214.3997type: NMR FIDDECIM: 576aqMod: 3isFid: truetdOff: -44title: Parameter file, TopSpin 4.0.2DSPFVS: -1nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.00001440000000000003isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9837341308594temperature: 300.001spectrumSize: 32768baseFrequency: 150.927954digitalFilter: 67.9837341308594fieldStrength: 14.094356050004377numberOfScans: 30720pulseSequence: zgpg30spectralWidth: 230.034177533868numberOfPoints: 12relaxationTime: 0.5acquisitionTime: 0.00015840000000000033frequencyOffset: 15799.638999993704originFrequency: 150.943753639pulseStrength90: 22727.272727272728experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 8192lpNumberOfCoefficients: 4096windowMultiplicationMode: 1date: 2017-10-25T12:07:42.000ZisFt: truename: pyruvate-3-13C- labeled comp 1/0phc0: 393.1631phc1: -214.3997type: NMR SpectrumDECIM: 576aqMod: 3isFid: falsetdOff: -44title: Parameter file, TopSpin 4.0.2DSPFVS: -1nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 20.91219795762436isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9837341308594temperature: 300.001spectrumSize: 32768baseFrequency: 150.927954fieldStrength: 14.094356050004377numberOfScans: 30720pulseSequence: zgpg30spectralWidth: 230.034177533868numberOfPoints: 12relaxationTime: 0.5acquisitionTime: 0.00015840000000000033frequencyOffset: 15799.638999993704originFrequency: 150.943753639pulseStrength90: 22727.272727272728experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 8192lpNumberOfCoefficients: 4096windowMultiplicationMode: 1date: 2017-10-21T17:41:23.000ZisFt: falsename: pyruvate-3-13C- labeled comp 1/0phc0: 80.02444phc1: -35.72358type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 3.2DSPFVS: 20nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.0000415999999999998isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9841613769531temperature: 300.001spectrumSize: 65536baseFrequency: 600.23digitalFilter: 67.9841613769531fieldStrength: 14.097359000453913numberOfScans: 1pulseSequence: zgspectralWidth: 20.0243330927582numberOfPoints: 7relaxationTime: 1acquisitionTime: 0.0002495999999999988frequencyOffset: 1264.3100000104823originFrequency: 600.23126431pulseStrength90: 34482.75862068965experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 65536lpNumberOfCoefficients: 512windowMultiplicationMode: 1date: 2017-10-21T17:41:23.000ZisFt: truename: pyruvate-3-13C- labeled comp 1/0phc0: 80.02444phc1: -35.72358type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 3.2DSPFVS: 20nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 3.3373888487930334isComplex: trueprobeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071experiment: 1dgroupDelay: 67.9841613769531temperature: 300.001spectrumSize: 65536baseFrequency: 600.23fieldStrength: 14.097359000453913numberOfScans: 1pulseSequence: zgspectralWidth: 20.0243330927582numberOfPoints: 7relaxationTime: 1acquisitionTime: 0.0002495999999999988frequencyOffset: 1264.3100000104823originFrequency: 600.23126431pulseStrength90: 34482.75862068965experimentNumber: 0acquisitionScheme: 0linearPredictionBin: 65536lpNumberOfCoefficients: 512windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C15H24O2/c1-10-7-12(17)8-13-11(2)14(3,9-16)5-6-15(10,13)4/h7,11,13,16H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-/m1/s1
SMILES CC1=CC(=O)C[C@H]2[C@@H](C)[C@@](C)(CO)CC[C@]12C
InChI Key WGASFLVJNBOWPQ-FAAHXZRKSA-N
Exact Mass 236.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p20.s94.d538
License URL
Source https://nmrxiv.org/D538
Version
Author Fernanda O. Chagas, Leandro M. Garrido, Raphael Conti, Ricardo M. Borges, Vincent A. Bielinski, Gabriel Padilla, Mônica T. Pupo
Maintainer
Language english
MetadataPublished 2023-12-21T09:36:15.000000Z
Related Molecule
  • (4aS,7S,8R,8aS)-7-(hydroxymethyl)-4,4a,7,8-tetramethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm BBI 1H-BB-D Z-GRD Z8107/170

    Temperature : 295.6 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 17.0022630859004

    number of data points : 65536 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5435233 ChEMBL
    The data in this table is sourced from UniChem at EBI.