Dataset

rosmarinic acid.hsqc

Chemical Info

InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
SMILES	O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O
InChI Key	DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula	C18H16O8
Exact Mass	360.300 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p38.s230.d1328
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1328
Version
Author	Ying Ying Gao, Hans‐Ullrich Siehl, Heike Petzold, Dieter Sicker, Klaus‐Peter Zeller, Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:32:51.121368
MetadataModified	2024-09-23T09:27:58.279416
MetadataPublished	2023-12-21 16:00:27

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.44413958677142 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsp Spectral Width : [7.97019898809948, 159.990363483037] number of data points : 2 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
CHEMBL324842	ChEMBL
50371	ChEBI
C01850	KEGG Ligand
12012941	PubChem: Drugs of the Future
801283	eMolecules
25692171	eMolecules
5281792	PubChem
16087682	PubChem: Thomson Pharma
14803405	PubChem: Thomson Pharma
20283-92-5	ACToR
537-15-5	ACToR
MQE6XG29YI	FDA SRS
ROA	PDBe
DB16865	DrugBank
PD020694	ProbesDrugs
DTXSID20896987	EPA CompTox Dashboard
HMDB0003572	Human Metabolome Database
MCULE-4098643324	Mcule
CB0767565	ChemicalBook
45884	Brenda
2035	Brenda
147139	Brenda
MTBLC50371	Metabolights
50133496	BindingDB
HY-N0529	MedChemExpress
J2.238.222E	Nikkaji
LSM-42907	LINCS
20252986	NMRShiftDB
ZINC000000899870	ZINC
J15.542J	Nikkaji
SCHEMBL1650675	SureChEMBL
MolPort-001-740-341	MolPort
The data in this table is sourced from UniChem at EBI.