Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

Molecular Image
InChI InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
InChI Key WQLVFSAGQJTQCK-VKROHFNGSA-N
Molecular Formula C27H42O3
Exact Mass 414.621 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WQLVFSAGQJTQCK-VKROHFNGSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/WQLVFSAGQJTQCK-VKROHFNGSA-N/CHMO0001150
Version
Author Jean-Marie Lehn
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-05-18T07:23:44Z
Related Molecule
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
title : X29337

date : 20250416

starting time : 21.45 h

label : SVS-3915

id : 360862

Solvent : chloroform-D1 (CDCl3)

temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

instrument : spect

Data-Source Molecule ID Data-Source
LMST01080037 lipidmaps
YUV rcsb_pdb
CHEMBL412437 chembl
83359 surechembl
99474 pubchem
K49P2K8WLX fdasrs
CHEBI:4629 rhea
PD041545 probes_and_drugs
LEFBUV CCDC
147959 brenda
176560 brenda
192084 brenda
32745 brenda
5402 brenda
YUV pdbe
DTXSID00895074 comptox
Diosgenin wikipedia
Molport-003-932-544 molport
50617158 bindingdb
The data in this table is sourced from UniChem at EBI.