Dataset

Capsaicin 400 MHz DMSOd6 NMR data.2d

NMR data for Capsaicin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC in raw JEOL format and jdx.files, assigned and annotated 1H and 13C spectra, as well as Spin parameters for 1H and chemical shifts of carbon. (2018-03-26)

https://doi.org/10.7910/DVN/F34GVS, Harvard Dataverse, V2

Chemical Info

InChI	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILES	COC1=CC(CNC(=O)CCCC/C=C/C(C)C)=CC=C1O
InChI Key	YKPUWZUDDOIDPM-SOFGYWHQSA-N
Molecular Formula	C18H27NO3
Exact Mass	305.400 g/mol

Data and Resources

Capsaicin 400 MHz DMSOd6 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s201.d979
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D979
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:55:42.993019
MetadataModified	2024-09-23T09:36:28.039606
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 2774 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosy_pfg.jxp Spectral Width : [13.761894815973884, 11.000800429903302] number of data points : 5120 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
ZINC000001530575	ZINC
3064	DrugCentral
4DY	PDBe
DTXSID9020241	EPA CompTox Dashboard
MCULE-8056866140	Mcule
20248832	NMRShiftDB
LSM-43180	LINCS
DB06774	DrugBank
HY-10448A	MedChemExpress
HY-10448	MedChemExpress
NGX-4010	clinicaltrials
CAPSAICIN	clinicaltrials
NGX-1998	clinicaltrials
ALGRX 4975	clinicaltrials
QUTENZA	clinicaltrials
ALGRX-4975	clinicaltrials
ZOSTRIX	rxnorm
CAPSAICIN	rxnorm
20461	BindingDB
3374	Rhea
CAPSAICIN	DailyMed
QUTENZA	rxnorm
CAPZASIN-HP	rxnorm
CB32551563	ChemicalBook
capsaicin	DailyMed
CB6112967	ChemicalBook
HMDB0002227	Human Metabolome Database
62314	Brenda
133152	Brenda
LMFA08020085	LipidMaps
MTBLC3374	Metabolights
1947	Brenda
J29.362H	Nikkaji
J1.529F	Nikkaji
SCHEMBL8085	SureChEMBL
1548943	PubChem
FABVAF	CCDC
14923155	PubChem: Thomson Pharma
PD001884	ProbesDrugs
404-86-4	ACToR
S07O44R1ZM	FDA SRS
CHEMBL294199	ChEMBL
2486	Guide to Pharmacology
3374	ChEBI
C06866	KEGG Ligand
12015395	PubChem: Drugs of the Future
479469	eMolecules
The data in this table is sourced from UniChem at EBI.