Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C30H46N4O5/c1-7-9-11-22-26(35)32-23(18-20-13-15-21(16-14-20)39-30(4,5)6)27(36)33-25(19(3)8-2)29(38)34-17-10-12-24(34)28(37)31-22/h13-16,19,22-25H,7-12,17-18H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t19?,22-,23-,24+,25-/m0/s1
SMILES CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)OC(C)(C)C)C(CC)C
InChI Key COKMBPOIBWKRDB-MTMGMADNSA-N
Molecular Formula C30H46N4O5
Exact Mass 542.710 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/13CNMR
License URL
Source https://www.chemotion-repository.net/inchikey/COKMBPOIBWKRDB-MTMGMADNSA-N/13CNMR
Version
Author Claudine Herlan
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-01-31
Related Molecule
  • (3~{S},6~{S},9~{S},12~{R})-3-butan-2-yl-9-butyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    137321247 pubchem
    The data in this table is sourced from UniChem at EBI.