Dataset

1314534-36-5.hmbc

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.d142
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D142
Version
Author Rieger PH, Liermann JC, Opatz T, Anke H, Thines E.
Maintainer
Language english
MetadataCreated 2024-04-22T16:46:47.077894
MetadataModified 2025-02-03T16:18:38.345385
MetadataPublished 2022-10-28 11:26:28
Related Molecule
  • methyl 5-(3-methyloxiran-2-yl)pyridine-2-carboxylate
    • Field Value
    Measurement Technique heteronuclear multiple bond 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 : 294.0004 K

    irradiation frequency : 600.13 MHz , 150.902809 MHz

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : 13.0179307509374 , 240.074384493944

    number of data points : 8 points

    relaxation time measurement : 1.5 seconds

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