Dataset

Compound 17[HSQC]

This dataset contains NMR spectra obtained for the sample -Compound 17 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 298.1439 Observed Frequency: 100.622826534 Magnetic Field Strength: 9.397199287391937 Number of Scans: 129 NMR Pulse Sequence: zgpg30 Spectral Width: 238.872816045487 Number of Data Points: 32768 Relaxation Delay: 3 Observed Frequency: 100.632888817 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 296.0526 Observed Frequency: 400.17 Magnetic Field Strength: 9.398630755363722 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.0234176324172 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.172471049 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: cosy Temperature: 296.433 Observed Frequency: 400.17,400.17 Magnetic Field Strength: 9.398630755363722 Number of Scans: 16 NMR Pulse Sequence: cosydfph Spectral Width: 7.99912527514781,12.9881715555485 Number of Data Points: 2048,128 Relaxation Delay: 2 Observed Frequency: 400.171796,400.172200935 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hmbc Temperature: 296.19 Observed Frequency: 400.17,100.622826534 Magnetic Field Strength: 9.398630755363722 Number of Scans: 4 NMR Pulse Sequence: hmbcgplpndqf Spectral Width: 7.9991252751478,219.847547510455 Number of Data Points: 2048,128 Relaxation Delay: 1 Observed Frequency: 400.171796,100.632888817 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hsqc Temperature: 296.5791 Observed Frequency: 400.17,100.622826534 Magnetic Field Strength: 9.398630755363722 Number of Scans: 2 NMR Pulse Sequence: hsqcgpph Spectral Width: 7.99912527514781,165.072384661193 Number of Data Points: 1024,256 Relaxation Delay: 1.5 Observed Frequency: 400.171796,100.630373246 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: noesy Temperature: 296.3382 Observed Frequency: 400.17,400.17 Magnetic Field Strength: 9.398630755363722 Number of Scans: 4 NMR Pulse Sequence: noesygpph Spectral Width: 7.9991252751478,9.99570482564501 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 400.171796,400.1718808

Chemical Information

InChI	InChI=1S/C12H20O4/c1-2-4-8-7-9(13)12-10(16-12)5-3-6-11(14)15-8/h8-10,12-13H,2-7H2,1H3/t8-,9+,10-,12-/m0/s1
SMILES	CCC[C@H]1C[C@@H](O)[C@@H]2O[C@H]2CCCC(=O)O1
InChI Key	NTONJESKVXIAMK-WYFGTUCQSA-N

Data and Resources

Compound 17[HSQC]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p156.s1594.d7116
License URL
Source	https://nmrxiv.org/D7116
Version
Author
Maintainer
Language	english
MetadataPublished	2026-01-05T09:02:12.000000Z
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 : Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 296.5791 K magnetic field strength : 9.398630755363722 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcgpph Spectral Width : [7.99912527514781, 165.072384661193] number of data points : [1024, 256] points relaxation time measurement : 1.5 seconds

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