Dataset

Compound 46[HMBC]

This dataset contains NMR spectra obtained for the sample -Compound 46 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: 1d Temperature: 296.2183 Observed Frequency: 100.622826534 Magnetic Field Strength: 9.397199287391937 Number of Scans: 1280 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: 297.9948 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: 297.9966 Observed Frequency: 400.17,400.17 Magnetic Field Strength: 9.398630755363722 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.49978332469744,12.9881650615017 Number of Data Points: 2048,128 Relaxation Delay: 1 Observed Frequency: 400.171625,400.17240102 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: tocsy Temperature: 296.7997 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 8 NMR Pulse Sequence: dipsi2gpphzs Spectral Width: 12.0152597044212,12.0152597044212 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 400.132200715,400.132200715 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z116098_0484 (PA BBO 400S1 BBF-H-D-05 Z SP) NMR Pulse Sequence: hmbc Temperature: 298.0054 Observed Frequency: 400.17,100.622826534 Magnetic Field Strength: 9.398630755363722 Number of Scans: 16 NMR Pulse Sequence: hmbcgplpndqf Spectral Width: 7.49978332469744,219.847547510455 Number of Data Points: 2048,128 Relaxation Delay: 1.5 Observed Frequency: 400.171625,100.632888817 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: hsqc Temperature: 297.367 Observed Frequency: 400.13,100.612768526 Magnetic Field Strength: 9.397691291560301 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 12.0152597044212,178.10557964561 Number of Data Points: 1024,256 Relaxation Delay: 1.451667 Observed Frequency: 400.132200715,100.620918160251 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0725 NMR Pulse Sequence: noesy Temperature: 296.7152 Observed Frequency: 400.13,400.13 Magnetic Field Strength: 9.397691291560301 Number of Scans: 4 NMR Pulse Sequence: noesygpphpp Spectral Width: 12.0152597044212,12.0152597044212 Number of Data Points: 2048,128 Relaxation Delay: 1.928319 Observed Frequency: 400.132200715,400.132200715

Chemical Information

molecular Image
InChI InChI=1S/C36H48O12/c1-5-9-11-18-28(37)44-26-17-13-14-22-36(43)30-23(46-33(36)25(16-8-4)48-34(26)41)20-21-27(45-29(38)19-12-10-6-2)35(42)47-24(15-7-3)31(39)32(30)40/h5-6,9-12,14,18-19,22-27,30-31,33,39,43H,7-8,13,15-17,20-21H2,1-4H3/b9-5+,10-6+,18-11+,19-12+,22-14?/t23-,24-,25-,26+,27+,30+,31-,33-,36-/m1/s1
SMILES C/C=C/C=C/C(=O)O[C@H]1CCC=C[C@]2(O)[C@H](O[C@@H]3CC[C@H](OC(=O)/C=C/C=C/C)C(=O)O[C@H](CCC)[C@@H](O)C(=O)[C@H]32)[C@@H](CCC)OC1=O
InChI Key PTHNCVOEPGUMJC-ZOILYPGOSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p156.s1588.d7073
License URL
Source https://nmrxiv.org/D7073
Version
Author
Maintainer
Language english
MetadataPublished 2026-01-05T09:02:12.000000Z
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond 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 : 298.0054 K

magnetic field strength : 9.398630755363722 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : [7.49978332469744, 219.847547510455]

number of data points : [2048, 128] points

relaxation time measurement : 1.5 seconds

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