Dataset

caffeine.hmbc

Chemical Info

InChI	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES	CN1C(=O)C2=C(N=CN2C)N(C)C1=O
InChI Key	RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula	C8H10N4O2
Exact Mass	194.190 g/mol

Data and Resources

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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p42.s234.d1349
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1349
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:17:17.075835
MetadataModified	2024-04-22T16:17:17.075840
MetadataPublished	2023-12-24 21:57:47

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 Z8248/080 Temperature : 298 K irradiation frequency : 399.952 MHz , 100.56797 MHz magnetic field strength : 9.3935106991479 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd Spectral Width : 10.0171826310288 , 199.950516976337 number of data points : 7 points relaxation time measurement : 1 seconds