Dataset

Isoquercitrin 400 MHz in DMSOd6 NMR data.

NMR data of isoquercitrin 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 SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/XVM6GM, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
SMILES O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Molecular Formula C21H20O12
Exact Mass 464.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s225.d1282
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1282
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T07:59:40.170251
MetadataModified 2024-09-23T09:37:14.969490
MetadataPublished 2023-12-21 14:26:13
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
249131 Brenda
249134 Brenda
J263.910F Nikkaji
SCHEMBL181306 SureChEMBL
MolPort-001-740-247 MolPort
68352 ChEBI
60005881 NMRShiftDB
LMPK12112086 LipidMaps
HW2 PDBe
ISOQUERCITRIN clinicaltrials
ZINC000004096845 ZINC
HY-N1445 MedChemExpress
153265 BindingDB
MCULE-2852848721 Mcule
ISOQUERCETIN clinicaltrials
CHEMBL250450 ChEMBL
12015418 PubChem: Drugs of the Future
C05623 KEGG Ligand
SAM001246767 NIH Clinical Collection
485752 eMolecules
5280804 PubChem
PD002964 ProbesDrugs
259767 Brenda
14809282 PubChem: Thomson Pharma
LSM-5818 LINCS
14858306 PubChem: Thomson Pharma
6HN2PC637T FDA SRS
4984 Brenda
HMDB0037362 Human Metabolome Database
17635 Brenda
CB9419348 ChemicalBook
CB6419347 ChemicalBook
15801 Brenda
4048 Brenda
66051 Brenda
66580 Brenda
56650 Brenda
DB12665 DrugBank
60676 Brenda
56778 Brenda
5785 Brenda
MTBLC68352 Metabolights
The data in this table is sourced from UniChem at EBI.