Dataset

NMR_Bruker-FID.aptjmod

This dataset contains NMR spectra obtained for the sample NMR_Bruker-FID date: 2011-06-28.

Chemical Info

molecular Image
InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
SMILES CC1=C2C(=O)C3=C(C(=O)C2=CC(O)=C1C(=O)O)C(O)=C(O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p17.s274.d1604
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1604
Version
Author Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker.
Maintainer
Language english
MetadataCreated 2024-04-22T16:27:49.283501
MetadataModified 2024-09-23T09:33:56.431254
MetadataPublished 2024-01-02 13:53:30
Field Value
Measurement Technique aptjmod
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

Temperature : 323 K

magnetic field strength : 9.391509674744551 Tesla

number of scans : 20480 scans

nuclear magnetic resonance pulse sequence : aptsp.ber

Spectral Width : 199.649506900724

number of data points : 6 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
CHEMBL263094 ChEMBL
10255083 PubChem
PD163979 ProbesDrugs
15258465 PubChem: Thomson Pharma
1343-78-8 ACToR
1390-65-4 ACToR
SCHEMBL1808534 SureChEMBL
CID8Z8N95N FDA SRS
78310 ChEBI
J107.996D Nikkaji
DTXSID9022817 EPA CompTox Dashboard
ZINC000028095922 ZINC
CARMINIC ACID rxnorm
MTBLC78310 Metabolights
CB1428489 ChemicalBook
26750165 eMolecules
The data in this table is sourced from UniChem at EBI.