Dataset

AEIV-051B_C17_OH_AD_03.05.2025_FULL[6]

This dataset contains NMR spectra obtained for the sample -AEIV-051B_C17_OH_AD_03.05.2025_FULL date: 2025-03-06T06:54:43.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_FULL/1 phc0: -48.20861 phc1: 27.88619 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: 298.1475 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: 23809.52380952381 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-06T07:34:47.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_FULL/2 phc0: -116.4651 phc1: 17.67444 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 18.930949227263465 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1487 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 500 pulseSequence: udeft spectralWidth: 283.964238408952 numberOfPoints: 16 relaxationTime: 4 acquisitionTime: 0.00020999999999999968 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 14662.756598240469 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2025-03-06T07:42:39.000Z isFt: false name: AEIV-051B_C17_OH_AD_03.05.2025_FULL/3 phc0: 0 phc1: 0 type: NMR FID DECIM: 672 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: dept groupDelay: 67.9838256835938 temperature: 298.1515 spectrumSize: 32768 baseFrequency: 125.757788526 digitalFilter: 67.9838256835938 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: deptsp90 spectralWidth: 236.636865341416 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 14662.756598240469 experimentNumber: 3 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-06T07:45:34.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_FULL/4 phc0: 7.895767 phc1: 205.1161 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: 298.1514 spectrumSize: 32768 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 32 pulseSequence: deptsp135 spectralWidth: 160.305598442561 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00009920000000037773 frequencyOffset: 10060.621999997466 originFrequency: 125.767849148 pulseStrength90: 14662.756598240469 experimentNumber: 4 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-06T08:00:57.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_FULL/5 phc0: -157.9219,-1.861549 phc1: -3.142803,0 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: 298.1495 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,199.776832419684 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00030800000000000033 frequencyOffset: 2350.610999997116,10689.412025001842 originFrequency: 500.132350611,125.768477938025 pulseStrength90: 23809.52380952381 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2025-03-06T08:22:32.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_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: 298.1478 spectrumSize: 4096,2048 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: 23809.52380952381 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2025-03-06T08:24:31.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_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: 298.1471 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 1 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: 23809.52380952381 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2025-03-06T08:47:07.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_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: 298.1477 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 4 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: 23809.52380952381 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2025-03-06T08:50:24.000Z isFt: true name: AEIV-051B_C17_OH_AD_03.05.2025_FULL/9 phc0: 0,180 phc1: 0,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 2.4993384220654873 isComplex: false probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: tocsy groupDelay: 76 temperature: 298.1503 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: mlevphpr.2 spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004000000000000001 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 23809.52380952381 experimentNumber: 9 acquisitionScheme: States-TPPI linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1
SMILES C[C@]12C=CC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChI Key RSIHSRDYCUFFLA-PPORCNLBSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p98.s871.d4356
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D4356
Version
Author
Maintainer
Language english
MetadataPublished 2025-03-20T23:01:25.000000Z
Related Molecule
  • (10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z)

    Temperature : 298.1478 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [12.9835658317182, 239.487911911164]

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    45358065 PubChem
    SCHEMBL13001778 SureChEMBL
    The data in this table is sourced from UniChem at EBI.