Dataset

Caffeic acid 400 MHz in DMSOd6 NMR data.

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

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s189.d845
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D845
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T09:40:42.625159
MetadataModified 2024-09-23T09:38:21.294055
MetadataPublished 2023-12-21 14:26:13
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
20039649 NMRShiftDB
MCULE-7843599914 Mcule
476446 eMolecules
166229 Brenda
4375 BindingDB
689043 PubChem
CB6281061 ChemicalBook
202162 Brenda
11723 Brenda
109669 Brenda
12328 Brenda
12329 Brenda
426 Brenda
1276 Brenda
10495 Brenda
MTBLC16433 Metabolights
PD000777 ProbesDrugs
U2S3A33KVM FDA SRS
501-16-6 ACToR
15171314 PubChem: Thomson Pharma
SCHEMBL23358 SureChEMBL
Caffeic-acid Selleck
71693-97-5 ACToR
CHEMBL145 ChEMBL
DB01880 DrugBank
C01481 KEGG Ligand
16433 ChEBI
DHC PDBe
C01197 KEGG Ligand
22395875 PubChem: Drugs of the Future
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
The data in this table is sourced from UniChem at EBI.