Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 133.1, 132.1, 131.5, 131.5, 130.9, 130.8, 130.5, 128.8, 128.7, 128.4, 127.3, 126.8, 126.0, 125.0, 123.7, 123.4, 116.9, 99.0, 85.5, 82.4, 80.1, 78.6, 77.6, 56.4, 41.6. Missing signals: due to low resolution and signal intensity, some resonances (5C) are not visible in the spectrum.

Chemical Information

Molecular Image
InChI InChI=1S/C30H21N5O4/c1-2-14-38-24-15-26(39-25(24)16-32-34-31)35-17-22(29(36)33-30(35)37)11-7-18-6-8-21-10-9-19-4-3-5-20-12-13-23(18)28(21)27(19)20/h1,3-6,8-10,12-13,17,24-26H,14-16H2,(H,33,36,37)/t24-,25+,26+/m0/s1
SMILES C#CCO[C@H]1C[C@@H](O[C@@H]1CN=[N+]=[N-])n1cc(C#Cc2ccc3c4c2ccc2c4c(cc3)ccc2)c(=O)[nH]c1=O
InChIKey XBSSBIALMATXML-JIMJEQGWSA-N
Exact Mass 515.519 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595
Version
Author Andreas Schmidt
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-09-28T09:15:57Z
Related Molecule
  • 1H nuclear magnetic resonance spectroscopy (1H NMR)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    13C nuclear magnetic resonance spectroscopy (13C NMR) :

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.