Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C44H26N8O8/c53-49(54)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)50(55)56)37-21-23-39(47-37)44(28-7-15-32(16-8-28)52(59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)51(57)58/h1-24,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
SMILES [O-][N+](=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)[N+](=O)[O-])/C=C3)\c1ccc(cc1)[N+](=O)[O-])/[nH]2)/c1ccc(cc1)[N+](=O)[O-]
InChI Key FVHZCBQLLFLQAG-LWQDQPMZSA-N
Molecular Formula C44H26N8O8
Exact Mass 794.726 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FVHZCBQLLFLQAG-LWQDQPMZSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FVHZCBQLLFLQAG-LWQDQPMZSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:16:03.592968
MetadataModified 2024-09-07T15:21:18.604000
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL11327076 SureChEMBL
CB62693246 ChemicalBook
BOMTEE CCDC
16872296 PubChem: Thomson Pharma
30319808 eMolecules
The data in this table is sourced from UniChem at EBI.