Dataset

Curcumin annotated NMR 400 MHz DMSOd6 data.2d

NMR data for Curcumin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/SKGKLL, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
SMILES COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI Key VFLDPWHFBUODDF-FCXRPNKRSA-N
Molecular Formula C21H20O6
Exact Mass 368.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s190.d859
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D859
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:58:51.887249
MetadataModified 2024-09-23T09:36:47.217537
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 : hsqc_dec_en.jxp

Spectral Width : [13.761894815973884, 170.1050644511075]

number of data points : 4096 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
QUMDIN CCDC
J1.391.353F Nikkaji
J5.762B Nikkaji
7000 Guide to Pharmacology
SCHEMBL8440 SureChEMBL
ZINC000000899824 ZINC
DTXSID8031077 EPA CompTox Dashboard
LSM-43083 LINCS
12013839 PubChem: Drugs of the Future
CHEMBL140 ChEMBL
3962 ChEBI
494487 eMolecules
969516 PubChem
3962 Rhea
MTBLC3962 Metabolights
226236 Brenda
DB11672 DrugBank
CB3167375 ChemicalBook
CC9 PDBe
696 Brenda
14060 Brenda
HMDB0002269 Human Metabolome Database
CB4183426 ChemicalBook
50140172 BindingDB
15845-47-3 ACToR
458-37-7 ACToR
60024219 NMRShiftDB
8024-37-1 ACToR
PD011359 ProbesDrugs
IT942ZTH98 FDA SRS
14803853 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.