Dataset

Compound 4[HSQC]

This dataset contains NMR spectra obtained for the sample -Compound 4 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z75812_0071 (CP TCI 600S3 H-C/N-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1636 Observed Frequency: 150.927954 Magnetic Field Strength: 14.095211898038716 Number of Scans: 2048 NMR Pulse Sequence: zgpg30 Spectral Width: 230.034177532344 Number of Data Points: 32768 Relaxation Delay: 0.1001 Observed Frequency: 150.94375364 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z75812_0071 (CP TCI 600S3 H-C/N-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1636 Observed Frequency: 600.23 Magnetic Field Strength: 14.097358968168445 Number of Scans: 16 NMR Pulse Sequence: zg Spectral Width: 16.1435687878704 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 600.234223792 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z3750_0115 (5 mm BBI_velha 1H/D-BB Z-GRD Z3750/0115) NMR Pulse Sequence: cosy Temperature: -27.17999 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 16 NMR Pulse Sequence: cosygpqf Spectral Width: 10.5007387478356,10.4919220066535 Number of Data Points: 4096,256 Relaxation Delay: 1 Observed Frequency: 400.13191197,400.13191197 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z3750_0115 (5 mm BBI_velha 1H/D-BB Z-GRD Z3750/0115) NMR Pulse Sequence: hmbc Temperature: -27.17999 Observed Frequency: 400.13,100.612769 Magnetic Field Strength: 9.397691291560301 Number of Scans: 160 NMR Pulse Sequence: hmbcgplpndqf Spectral Width: 10.5007387478356,238.896696689234 Number of Data Points: 4096,256 Relaxation Delay: 1 Observed Frequency: 400.13191197,100.62282933 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z3750_0115 (5 mm BBI_velha 1H/D-BB Z-GRD Z3750/0115) NMR Pulse Sequence: hsqc Temperature: -27.17999 Observed Frequency: 400.13,100.612769 Magnetic Field Strength: 9.397691291560301 Number of Scans: 16 NMR Pulse Sequence: hsqcetgp Spectral Width: 10.5007387478356,230.05441950649 Number of Data Points: 4096,256 Relaxation Delay: 1 Observed Frequency: 400.13191197,100.620314957675

Chemical Information

molecular Image
InChI InChI=1S/2C20H23NO3/c2*1-19(2)11-10-16(23-19)20(3)12-9-14-17(24-20)13-7-5-6-8-15(13)21(4)18(14)22/h2*5-9,12,16H,10-11H2,1-4H3/t2*16?,20-/m10/s1
SMILES CN1C(=O)C2=C(O[C@@](C)(C3CCC(C)(C)O3)C=C2)C2=CC=CC=C21.CN1C(=O)C2=C(O[C@](C)(C3CCC(C)(C)O3)C=C2)C2=CC=CC=C21
InChI Key KYUFYMWOOASPBL-RNABNVFTSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p145.s1405.d6237
License URL https://cdla.dev/permissive-1-0/
Source https://nmrxiv.org/D6237
Version
Author
Maintainer
Language english
MetadataPublished 2025-12-10T05:28:00.000000Z
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : Z3750_0115 (5 mm BBI_velha 1H/D-BB Z-GRD Z3750/0115)

Temperature : -27.17999 K

magnetic field strength : 9.397691291560301 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : hsqcetgp

Spectral Width : [10.5007387478356, 230.05441950649]

number of data points : [4096, 256] points

relaxation time measurement : 1 seconds

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