Dataset

Methylpisoquinone[11]

This dataset contains NMR spectra obtained for the sample -Methylpisoquinone Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 303.0001 Observed Frequency: 400.15 Magnetic Field Strength: 9.398161023462011 Number of Scans: 64 NMR Pulse Sequence: zg30 Spectral Width: 20.0243718798677 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.15340111 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: cosy Temperature: 303.0018 Observed Frequency: 400.15,400.15 Magnetic Field Strength: 9.398161023462011 Number of Scans: 32 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.90838341413811,7.9083834141381 Number of Data Points: 2048,128 Relaxation Delay: 1.873432 Observed Frequency: 400.15219246552,400.15219246552 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 302.993 Observed Frequency: 400.15,100.617798 Magnetic Field Strength: 9.398161023462011 Number of Scans: 128 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 7.90838341413811,174.960910305678 Number of Data Points: 2048,64 Relaxation Delay: 0.873428 Observed Frequency: 400.15219246552,100.62609855 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 302.9998 Observed Frequency: 400.15,100.617798 Magnetic Field Strength: 9.398161023462011 Number of Scans: 512 NMR Pulse Sequence: hmbcctetgpl2nd Spectral Width: 7.90838341413811,219.858535832998 Number of Data Points: 2048,64 Relaxation Delay: 1.242758 Observed Frequency: 400.15219246552,100.62785928 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: noesy Temperature: 303.0012 Observed Frequency: 400.15,400.15 Magnetic Field Strength: 9.398161023462011 Number of Scans: 32 NMR Pulse Sequence: noesygpph Spectral Width: 7.90838341413811,7.9083834141381 Number of Data Points: 2048,128 Relaxation Delay: 1.932414 Observed Frequency: 400.15219246552,400.15219246552 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 302.9995 Observed Frequency: 100.617798 Magnetic Field Strength: 9.396729670926675 Number of Scans: 30000 NMR Pulse Sequence: udeft Spectral Width: 238.882366832902 Number of Data Points: 21424 Relaxation Delay: 2 Observed Frequency: 100.6288654

Chemical Information

InChI	InChI=1S/C36H20O16/c1-50-34(47)20-11-15(22-28(41)30(51-35(22)48)23(32(43)44)13-2-6-16(37)7-3-13)10-18-19(12-21(39)27(40)25(18)20)26-29(42)31(52-36(26)49)24(33(45)46)14-4-8-17(38)9-5-14/h2-12,37-38,41-42H,1H3,(H,43,44)(H,45,46)/b30-23+,31-24+
SMILES	COC(=O)C1=CC(C2=C(O)/C(=C(\C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC2=C1C(=O)C(=O)C=C2C1=C(O)/C(=C(\C(=O)O)C2=CC=C(O)C=C2)OC1=O
InChI Key	WVBUSCCTVIGFGK-OQXOEEKASA-N

Data and Resources

Methylpisoquinone[11]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p147.s1471.d6403
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D6403
Version
Author
Maintainer
Language	english
MetadataPublished	2025-11-09T16:00:30.000000Z
Related Molecule

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) Temperature : 303.0018 K magnetic field strength : 9.398161023462011 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : cosygpppqf Spectral Width : [7.90838341413811, 7.9083834141381] number of data points : [2048, 128] points relaxation time measurement : 1.873432 seconds

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