Dataset

Capsaicin 400 MHz DMSOd6 NMR data.

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.HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s201.d977
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D977
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-05-15T09:42:16.126726
MetadataModified	2025-02-03T16:37:47.638105
MetadataPublished	2023-12-21 14:26:13

Field	Value
No additional information available for this Dataset.

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