Dataset

139557-96-3.hmbc

Chemical Info

InChI	InChI=1S/C8H9IO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4,10H,5H2,1H3
SMILES	COC1=CC(CO)=C(I)C=C1
InChI Key	AYLPYLQTOJCHSH-UHFFFAOYSA-N
Molecular Formula	C8H9IO2
Exact Mass	264.060 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p1.s1.d2
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D2
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:26:23.587995
MetadataModified	2024-09-23T09:33:49.336228
MetadataPublished	2022-10-27 12:43:59

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm Multinuclear inverse Z-grad Z8255/0040 Temperature : 298 K magnetic field strength : 7.049031799154046 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [7.49072374409565, 129.990492804663] number of data points : [1024, 256] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
11076301	PubChem
16145660	PubChem: Thomson Pharma
SCHEMBL8824014	SureChEMBL
40132832	NMRShiftDB
J1.820.001E	Nikkaji
The data in this table is sourced from UniChem at EBI.