Dataset

5_THVII-072C_3_OTBS_12_keto_17_ketal_DHEA_01192024_FULL[6]

This dataset contains NMR spectra obtained for the sample -5_THVII-072C_3_OTBS_12_keto_17_ketal_DHEA_01192024_FULL Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1497 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 19.9946778845251 Number of Data Points: 32768 Relaxation Delay: 1 Observed Frequency: 500.133088302 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1487 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 64 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1503 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: cosygpppqf Spectral Width: 12.9835593399742,12.9835593399742 Number of Data Points: 2048,32 Relaxation Delay: 2 Observed Frequency: 500.13300078,500.13300078 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.1507 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 12.983576218522,164.962602395549 Number of Data Points: 2048,32 Relaxation Delay: 1.5 Observed Frequency: 500.132350611,125.767220361 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1502 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 12.9835658317182,239.487911911164 Number of Data Points: 4096,32 Relaxation Delay: 2 Observed Frequency: 500.132750715,125.770364305 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: noesy Temperature: 298.1511 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 4 NMR Pulse Sequence: noesygpphpp Spectral Width: 9.99735368826195,9.99735368826195 Number of Data Points: 2048,128 Relaxation Delay: 2 Observed Frequency: 500.132350611,500.132350611 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.1529 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 128 NMR Pulse Sequence: deptsp90 Spectral Width: 236.636865341416 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 125.770364305 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.1514 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 32 NMR Pulse Sequence: deptsp135 Spectral Width: 160.305598442561 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 125.767849148

Chemical Information

molecular Image
InChI InChI=1S/C27H44O4Si/c1-24(2,3)32(6,7)31-19-10-12-25(4)18(16-19)8-9-20-21-11-13-27(29-14-15-30-27)26(21,5)23(28)17-22(20)25/h8,19-22H,9-17H2,1-7H3/t19-,20-,21-,22-,25-,26+/m0/s1
SMILES CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3CCC23OCCO3)C1
InChI Key NYEFIDXDKOXCOS-IRMULARKSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p155.s1562.d6928
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D6928
Version
Author
Maintainer
Language english
MetadataPublished 2025-12-26T01:36:47.000000Z
Related Molecule
  • nfdi4chem-mol5999 (Unknown Molecule)
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.1511 K

    magnetic field strength : 11.746350800110099 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpphpp

    Spectral Width : [9.99735368826195, 9.99735368826195]

    number of data points : [2048, 128] points

    relaxation time measurement : 2 seconds

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