Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 11.91 (s, 1H), 8.67 (d, J = 9.1 Hz, 1H), 8.39–8.11 (m, 8H), 7.66–7.53 (m, 1H), 6.25–6.16 (m,1H), 4.30–4.20 (m, 1H), 4.17–4.09 (m, 1H), 3.76–3.70 (m, 1H), 3.52 (t, J = 9.0 Hz, 1H), 2.41–2.30 (m, 1H), 1.23 (s, 4H).Impurities: spectrum contains water signal at 1.56 ppm and THF signals at 3.60 and 1.76 ppm.

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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000593
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    1H nuclear magnetic resonance spectroscopy (1H NMR) :

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