Dataset

(-)-Epigallocatechin gallate 400 MHz in DMSOd6 NMR data.2d

NMR data of (-)-epigallocatechin gallate 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/7EGH5T, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILES	O=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
InChI Key	WMBWREPUVVBILR-WIYYLYMNSA-N
Molecular Formula	C22H18O11
Exact Mass	458.400 g/mol

Data and Resources

(-)-Epigallocatechin gallate 400 MHz in DMSOd6...HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s206.d1043
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1043
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:57:55.894040
MetadataModified	2024-09-23T09:36:43.040084
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 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
65064	PubChem
60021287	NMRShiftDB
PD002148	ProbesDrugs
259882	Brenda
BQM438CTEL	FDA SRS
14906885	PubChem: Thomson Pharma
989-51-5	ACToR
863-65-0	ACToR
(-)-Epigallocatechin-gallate	Selleck
14882390	PubChem: Thomson Pharma
LSM-5661	LINCS
7002	Guide to Pharmacology
FONGAT	CCDC
MCULE-7760530136	Mcule
SCHEMBL35258	SureChEMBL
257141	Brenda
J134.058A	Nikkaji
50070942	BindingDB
ZINC000003870412	ZINC
LMPK12030005	LipidMaps
DTXSID1029889	EPA CompTox Dashboard
MCULE-3341525983	Mcule
HY-13653	MedChemExpress
EPIGALLOCATECHIN GALLATE	rxnorm
9591	Brenda
108981	Brenda
217248	Brenda
CB2227188	ChemicalBook
HMDB0003153	Human Metabolome Database
166004	Brenda
2607	Brenda
DB12116	DrugBank
54407	Brenda
1889	Brenda
67731	Brenda
6836	Brenda
135272	Brenda
1234	Brenda
2518	Brenda
144225	Brenda
3428	Brenda
MTBLC4806	Metabolights
SAM001247031	NIH Clinical Collection
KDH	PDBe
C09731	KEGG Ligand
12014693	PubChem: Drugs of the Future
CHEMBL297453	ChEMBL
4806	ChEBI
515572	eMolecules
The data in this table is sourced from UniChem at EBI.