Dataset

7_NMR_Methanol-d4-1.hmbc

Chemical Info

molecular Image
InChI InChI=1S/C21H22O7/c1-21(2,26)7-6-12-14(22)9-16(24)18-19(25)13(10-28-20(12)18)11-4-5-17(27-3)15(23)8-11/h4-5,8-10,22-24,26H,6-7H2,1-3H3
SMILES COC1=CC=C(C2=COC3=C(CCC(C)(C)O)C(O)=CC(O)=C3C2=O)C=C1O
InChI Key NTQLDHPJSKJOIB-UHFFFAOYSA-N
Molecular Formula C21H22O7
Exact Mass 386.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p55.s293.d1703
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1703
Version
Author Çiçek SS, Galarza Pérez M, Wenzel-Storjohann A, Bezerra RM, Segovia JFO, Girreser U, Kanzaki I, Tasdemir D.
Maintainer
Language english
MetadataCreated 2024-04-22T16:17:46.902166
MetadataModified 2024-09-23T09:32:59.025451
MetadataPublished 2024-01-16 10:27:41
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : Z116098_0775 (PA BBO 400S1 BBF-H-D-05 Z SP)

Temperature : 294.9201 K

magnetic field strength : 9.40238863211055 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [9.05046326964385, 219.759680981781]

number of data points : 7 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
168297568 PubChem
CHEMBL5205250 ChEMBL
The data in this table is sourced from UniChem at EBI.