Dataset

AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL[4]

This dataset contains NMR spectra obtained for the sample -AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL date: 2023-12-15T23:28:30.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/1 phc0: 4.280609 phc1: 31.12811 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: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 24703.557312252968 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-16T03:24:39.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/2 phc0: -50.42865 phc1: -59.76928 type: NMR Spectrum DECIM: 634.666666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 9.636795421118268 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1504 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 256 pulseSequence: udeft spectralWidth: 250.556680949075 numberOfPoints: 27 relaxationTime: 4 acquisitionTime: 0.0004125333333333332 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15625 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2023-12-16T03:31:47.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/3 phc0: 5.238708 phc1: 261.0771 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 59.159216335354 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1494 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00006719999999982307 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15625 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-16T03:39:51.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/4 phc0: 33.82634 phc1: 193.4544 type: NMR Spectrum DECIM: 992 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 40.07639961064025 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9840087890625 temperature: 298.1527 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00009920000000037773 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 15625 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-16T03:54:31.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/5 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.2458940546305 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1497 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00030800000000000033 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 24703.557312252968 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2023-12-16T04:15:24.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/6 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24589145792955 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1492 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 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: 24703.557312252968 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2023-12-16T04:25:12.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/7 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24588983499355 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1496 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00030800000000000006 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 24703.557312252968 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-12-16T05:09:18.000Z isFt: true name: AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_A_ring_12_15_2023_FULL/8 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 4.998676844130975 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1491 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00020000000000000004 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 24703.557312252968 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

InChI	InChI=1S/C19H26O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h3-5,13-16,20H,6-11H2,1-2H3/t13?,14?,15?,16-,18-,19-/m0/s1
SMILES	C[C@]12C(=O)C=CC=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChI Key	FXCSNJQTRVVMGS-QTOZILHFSA-N

Data and Resources

AEII-033B_NaBH4_on_1_17_diketone_3OPiv_dienone_...HTML

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Related Molecule ⌄

nfdi4chem-mol3036 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p98.s862.d4269
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D4269
Version
Author
Maintainer
Language	english
MetadataPublished	2025-03-20T23:01:25.000000Z
Related Molecule	nfdi4chem-mol3036 (Unknown Molecule)

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.1527 K magnetic field strength : 11.743848641495527 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : deptsp135 Spectral Width : 160.305598442561 number of data points : 5 points relaxation time measurement : 2 seconds

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