Dataset

S4-3_SODXVII_122_HSQC_FILE_C17A_PREG_04_13_2022-CPS4-3[9]

This dataset contains NMR spectra obtained for the sample -S4-3_SODXVII_122_HSQC_FILE_C17A_PREG_04_13_2022-CPS4-3 date: 2022-04-14T01:24:23.000Z isFt: true name: S4-3_SODXVII_122_HSQC_FILE_C17A_PREG_04_13_2022-CPS4-3/10 phc0: -123.8008 phc1: 13.58928 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 12.454571860041737 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1518 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 1024 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 20 relaxationTime: 4 acquisitionTime: 0.0003192 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 10 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-04-13T20:08:09.000Z isFt: true name: S4-3_SODXVII_122_HSQC_FILE_C17A_PREG_04_13_2022-CPS4-3/7 phc0: -13.90192 phc1: 40.91962 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.6058993298340939 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1469 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 34 relaxationTime: 1 acquisitionTime: 0.0016500000000014457 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 7 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-04-13T20:34:40.000Z isFt: true name: S4-3_SODXVII_122_HSQC_FILE_C17A_PREG_04_13_2022-CPS4-3/8 phc0: -138.5502 phc1: 69.99208 type: NMR Spectrum DECIM: 612 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 64.95913950531575 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1486 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 256 pulseSequence: udeft spectralWidth: 259.836558021263 numberOfPoints: 5 relaxationTime: 4 acquisitionTime: 0.00006119999999999998 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 8 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-04-13T20:13:49.000Z isFt: true name: S4-3_SODXVII_122_HSQC_FILE_C17A_PREG_04_13_2022-CPS4-3/9 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 3.6.4 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: 298.1477 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 6 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: 19516.003122560498 experimentNumber: 9 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3
SMILES CC(=O)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChI Key JERGUCIJOXJXHF-UHFFFAOYSA-N
Exact Mass 332.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p70.s566.d3012
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3012
Version
Author Offei SD, Arman HD, Yoshimoto FK.
Maintainer
Language english
MetadataPublished 2024-06-16T20:19:13.000000Z
Related Molecule
  • 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
    • Field Value
    Measurement Technique heteronuclear single quantum 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 : 298.1477 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 6 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [12.983576218522, 164.962602395549]

    number of data points : 5 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    387-79-1 ACToR
    539205 eMolecules
    SCHEMBL142941 SureChEMBL
    PD023056 ProbesDrugs
    247974 PubChem
    HMDB0245990 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.