Dataset

N-Ac-Trp-OEt, 2382-80-1.hmbc

N-Ac-Trp-OEt, 2382-80-1

Chemical Information

molecular Image
InChI InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1
SMILES CCOC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(C)=O
InChI Key KQGQONPKSKUHHT-AWEZNQCLSA-N
Molecular Formula C15H18N2O3
Exact Mass 274.310 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s78.d461
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D461
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataPublished 2022-11-09 09:57:24
Related Molecule
  • ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/19F/D-13C/15N Z-GRD Z129262/0001

    Temperature : 297.8818 K

    irradiation frequency : 700.17 MHz , 176.057887 MHz

    magnetic field strength : 16.444609318674203 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : 12.9837818612363 , 230.868038205294

    number of data points : 15 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    3185689 surechembl
    2724382 pubchem
    3779MVZ8JX fdasrs
    AECEIN CCDC
    101034 brenda
    108922 brenda
    21076 brenda
    44478 brenda
    8221 brenda
    Molport-003-939-332 molport
    The data in this table is sourced from UniChem at EBI.