Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

IR (ATR, ṽ) = 2953 (w), 2922 (m), 2853 (w), 2098 (w), 1694 (vs), 1623 (m), 1598 (w), 1582 (w), 1455 (s), 1435 (s), 1356 (w), 1329 (w), 1292 (s), 1269 (m), 1245 (w), 1191 (w), 1177 (w), 1116 (m), 1074 (s), 966 (w), 846 (vs), 820 (w), 756 (w), 718 (m), 681 (w), 635 (w), 543 (w), 431 (w) cm–1.

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/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630
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 infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.