Dataset

1314534-36-5.hsqc

NMR spectra were recorded with a Bruker AMX 400 spectrometer. The spectra were measured in CDCl3, and the chemical shifts were referenced to the residual solvent signal (CDCl3: δH=7.26 p.p.m., δC=77.16 p.p.m.10).

Chemical Info

molecular Image
InChI InChI=1S/C10H11NO3/c1-6-9(14-6)7-3-4-8(11-5-7)10(12)13-2/h3-6,9H,1-2H3
SMILES COC(=O)C1=NC=C(C2OC2C)C=C1
InChI Key DLDOQXDHLFJKLM-UHFFFAOYSA-N
Molecular Formula C10H11NO3
Exact Mass 193.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p7.s46.d141
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D141
Version
Author Rieger PH, Liermann JC, Opatz T, Anke H, Thines E.
Maintainer
Language english
MetadataCreated 2024-04-22T16:45:54.542143
MetadataModified 2024-09-23T09:35:35.192617
MetadataPublished 2022-10-28 11:26:28
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : Z75812_0080 (CP TCI 600S3 H-C/N-D-05 Z)

Temperature : 294.0006 K

magnetic field strength : 14.095010340939984 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

Spectral Width : [10.0138109100826, 165.657952171541]

number of data points : 10 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
75219706 PubChem
70095193 NMRShiftDB
The data in this table is sourced from UniChem at EBI.