Dataset

Compound 2a[COSY]

This dataset contains NMR spectra obtained for the sample -Compound 2a Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1452 Observed Frequency: 100.625341036 Magnetic Field Strength: 9.397434117571294 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 261.491108372349 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.637416076924 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1472 Observed Frequency: 400.18 Magnetic Field Strength: 9.398865621314576 Number of Scans: 4 NMR Pulse Sequence: zg30 Spectral Width: 20.0229172626945 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 400.1824713 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1446 Observed Frequency: 400.18,400.18 Magnetic Field Strength: 9.398865621314576 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 8.6927137423043,8.69473014539924 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 400.181611413304,400.181611413304 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1571 Observed Frequency: 400.18,100.625341036 Magnetic Field Strength: 9.398865621314576 Number of Scans: 16 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 8.6927137423043,194.080299077925 Number of Data Points: 4096,256 Relaxation Delay: 2 Observed Frequency: 400.181611413304,100.634892324429 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.291 Observed Frequency: 400.18,100.625341036 Magnetic Field Strength: 9.398865621314576 Number of Scans: 4 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 8.6927137423043,260.123345438402 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 400.181611413304,100.636912950219

Chemical Information

molecular Image
InChI InChI=1S/2C22H27NO5/c2*1-14(24)27-18(21(2,3)26)11-13-22(4)12-10-16-19(28-22)15-8-6-7-9-17(15)23(5)20(16)25/h2*6-10,12,18,26H,11,13H2,1-5H3/t18-,22+;18-,22-/m00/s1
SMILES CC(=O)O[C@@H](CC[C@@]1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O)C(C)(C)O.CC(=O)O[C@@H](CC[C@]1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O)C(C)(C)O
InChI Key CZCMJHBEMUOMFX-QMDVQCMRSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p145.s1406.d6240
License URL https://cdla.dev/permissive-1-0/
Source https://nmrxiv.org/D6240
Version
Author
Maintainer
Language english
MetadataPublished 2025-12-10T05:28:00.000000Z
Related Molecule
  • nfdi4chem-mol4849 (Unknown Molecule)
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z)

    Temperature : 298.1446 K

    magnetic field strength : 9.398865621314576 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [8.6927137423043, 8.69473014539924]

    number of data points : [2048, 1024] points

    relaxation time measurement : 2 seconds

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