Dataset

attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C36H54O3S/c1-8-27(24(2)3)12-11-26(5)32-17-18-33-31-16-13-28-23-29(39-40(37,38)30-14-9-25(4)10-15-30)19-21-35(28,6)34(31)20-22-36(32,33)7/h9-15,24,26-27,29,31-34H,8,16-23H2,1-7H3/b12-11+/t26-,27-,29+,31+,32-,33+,34+,35+,36-/m1/s1
SMILES CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)c1ccc(cc1)C)C
InChI Key ZTXJEKUSJCAIBH-AJHHPMMLSA-N
Molecular Formula C36H54O3S
Exact Mass 566.877 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000763
License URL
Source https://www.chemotion-repository.net/inchikey/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000763
Version
Author Nicolai Rosenbaum
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T04:24:19.553763
MetadataModified 2024-09-07T19:35:48.629627
MetadataPublished 2021-03-16
Field Value
Measurement Technique attenuated total reflectance Fourier transform infrared spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
11226840 PubChem
28326461 eMolecules
SCHEMBL1358250 SureChEMBL
TUPCUD CCDC
ZINC000118928473 ZINC
16310132 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.