Dataset

Norbadione A[1502]

This dataset contains NMR spectra obtained for the sample -Norbadione A Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 303.0026 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: 302.9991 Observed Frequency: 400.15,400.15 Magnetic Field Strength: 9.398161023462011 Number of Scans: 32 NMR Pulse Sequence: cosygpppqf Spectral Width: 8.33016226311454,8.33016226311454 Number of Data Points: 2048,128 Relaxation Delay: 1.889816 Observed Frequency: 400.152269313304,400.152269313304 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 303.0128 Observed Frequency: 400.15,100.617798 Magnetic Field Strength: 9.398161023462011 Number of Scans: 64 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 8.33016226311454,174.960910305678 Number of Data Points: 2048,64 Relaxation Delay: 0.889812 Observed Frequency: 400.152269313304,100.62609855 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 303.0031 Observed Frequency: 400.15,100.617798 Magnetic Field Strength: 9.398161023462011 Number of Scans: 512 NMR Pulse Sequence: hmbcctetgpl2nd Spectral Width: 8.33016226311454,219.858535832998 Number of Data Points: 2048,64 Relaxation Delay: 1.259142 Observed Frequency: 400.152269313304,100.62785928 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: noesy Temperature: 303.0007 Observed Frequency: 400.15,400.15 Magnetic Field Strength: 9.398161023462011 Number of Scans: 32 NMR Pulse Sequence: noesygpph Spectral Width: 8.33016226311454,8.33016226311454 Number of Data Points: 2048,128 Relaxation Delay: 1.948798 Observed Frequency: 400.152269313304,400.152269313304 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 303.0013 Observed Frequency: 100.617798 Magnetic Field Strength: 9.396729670926675 Number of Scans: 14883 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/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22+,30-23+
SMILES	O=C1O/C(=C(/C(=O)O)C2=CC=C(O)C=C2)C(O)=C1C1=CC2=C3C(=C(O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C1)OC2=O
InChI Key	NEAFOYGNZAYARY-KBWMUOTDSA-N

Data and Resources

Norbadione A[1502]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p147.s1470.d6401
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D6401
Version
Author
Maintainer
Language	english
MetadataPublished	2025-11-09T16:00:30.000000Z
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z108618_0975 (PA BBO 400S1 BBF-H-D-05 Z) Temperature : 303.0013 K magnetic field strength : 9.396729670926675 Tesla number of scans : 14883 scans nuclear magnetic resonance pulse sequence : udeft Spectral Width : 238.882366832902 number of data points : 21424 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
49687831	PubChem: Thomson Pharma
70085189	NMRShiftDB
SCHEMBL12766867	SureChEMBL
54679293	PubChem
J176.751H	Nikkaji
ZINC000150421518	ZINC
The data in this table is sourced from UniChem at EBI.