Dataset

1047626-52-7.hmbc

Chemical Info

InChI	InChI=1S/C13H19NOS/c1-11(2)9-4-5-12(3,8-9)13(11,15)10-14-6-7-16-10/h6-7,9,15H,4-5,8H2,1-3H3
SMILES	CC12CCC(C1)C(C)(C)C2(O)C1=NC=CS1
InChI Key	CENJQGOZXURFGD-UHFFFAOYSA-N
Molecular Formula	C13H19NOS
Exact Mass	237.360 g/mol

Data and Resources

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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p10.s65.d323
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D323
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:41:22.080188
MetadataModified	2025-02-03T16:13:30.546531
MetadataPublished	2022-10-28 13:30:58

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 BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 297.9 K irradiation frequency : 500.13 MHz , 125.757789 MHz magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : 8.99042977684124 , 200.025123157018 number of data points : [2048, 512] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
135039293	PubChem
The data in this table is sourced from UniChem at EBI.