Dataset

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

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

Chemical Information

Molecular Image
InChI InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
SMILES COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](OC(=O)C)C[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C
InChI Key VKXXPYARELKQOY-CXFLVZIOSA-N
Exact Mass 506.671 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VKXXPYARELKQOY-CXFLVZIOSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/VKXXPYARELKQOY-CXFLVZIOSA-N/CHMO0001150
Version
Author Jean-Marie Lehn
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-05-18T07:23:11Z
Related Molecule
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
Date : 2025-03-28

Starting time : 13:00:52 UTC

Creator : Sylvia Vanderheiden-Schroen

label : SV-741

id : 134346

Solvent used for referencing : CDCl3

temperature : 297.990215978399 K

PULPROG : cosygpppqf

number of scans : 1 scans

instrument : Avance NEO 400

Name : TopSpin

Version : 4.5.0

Data-Source Molecule ID Data-Source
CHEMBL204578 chembl
1072143 surechembl
107458 pubchem
YCR52U8KSM fdasrs
DTXSID80958595 comptox
The data in this table is sourced from UniChem at EBI.