Dataset

Caffeic acid 400 MHz in DMSOd6 NMR data.2d

NMR data of caffeic acid in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/4U11FG, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
SMILES	O=C(O)/C=C/C1=CC(O)=C(O)C=C1
InChI Key	QAIPRVGONGVQAS-DUXPYHPUSA-N
Molecular Formula	C9H8O4
Exact Mass	180.160 g/mol

Data and Resources

Caffeic acid 400 MHz in DMSOd6 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s189.d848
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D848
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:31:02.240902
MetadataModified	2025-02-03T15:01:38.947288
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 2774 Temperature : 298.15 K irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz magnetic field strength : 9.389766 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp Spectral Width : 13.761894815973884 , 250.19477286470737 number of data points : 4096 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
426	Brenda
12329	Brenda
12328	Brenda
109669	Brenda
11723	Brenda
202162	Brenda
CB6281061	ChemicalBook
MTBLC16433	Metabolights
10495	Brenda
1276	Brenda
MCULE-7843599914	Mcule
20039649	NMRShiftDB
PD000777	ProbesDrugs
U2S3A33KVM	FDA SRS
501-16-6	ACToR
15171314	PubChem: Thomson Pharma
SCHEMBL23358	SureChEMBL
Caffeic-acid	Selleck
71693-97-5	ACToR
476446	eMolecules
DB01880	DrugBank
C01481	KEGG Ligand
22395875	PubChem: Drugs of the Future
CHEMBL145	ChEMBL
C01197	KEGG Ligand
16433	ChEBI
DHC	PDBe
CAFFEIC ACID	DailyMed
CAFFEIC ACID	rxnorm
CB2281063	ChemicalBook
CAFFEIC ACID	clinicaltrials
HY-N0172	MedChemExpress
FESNOG	CCDC
ZINC000000058172	ZINC
5155	Guide to Pharmacology
J309.143K	Nikkaji
J1.524E	Nikkaji
HMDB0001964	Human Metabolome Database
LSM-43168	LINCS
689043	PubChem
166229	Brenda
4375	BindingDB
The data in this table is sourced from UniChem at EBI.