Dataset

Allantofuranone (1155308-25-0).hmbc

Chemical Info

InChI	InChI=1S/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3
SMILES	COC1(CC(=O)C2=CC=CC=C2)OC(=O)C(O)=C1C1=CC=CC=C1
InChI Key	ZSQDINYGPVLTCM-UHFFFAOYSA-N
Molecular Formula	C19H16O5
Exact Mass	324.300 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p11.s72.d420
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D420
Version
Author	Schüffler A, Kautz D, Liermann JC, Opatz T, Anke T.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:34:51.480479
MetadataModified	2024-09-23T09:34:41.086248
MetadataPublished	2022-10-29 10:40:50

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H/D Z-GRD Z8248/0157 Temperature : 295 K magnetic field strength : 9.404502425673087 Tesla number of scans : 60 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [10.6000250565088, 199.818999538738] number of data points : [2048, 256] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
20204321	NMRShiftDB
42604569	PubChem
74377486	PubChem: Thomson Pharma
J2.707.696C	Nikkaji
The data in this table is sourced from UniChem at EBI.