Dataset

BCH-015_racemic_citronellol_ASP_DCC_coupling_03182025_FULL[23]

Racemic citronellol that was esterified with Fmoc-Asn(Trt)-OH (CAS #: 132388-59-1).

Chemical Information

molecular Image
InChI InChI=1S/C48H50N2O5/c1-34(2)18-17-19-35(3)30-31-54-46(52)44(49-47(53)55-33-43-41-28-15-13-26-39(41)40-27-14-16-29-42(40)43)32-45(51)50-48(36-20-7-4-8-21-36,37-22-9-5-10-23-37)38-24-11-6-12-25-38/h4-16,18,20-29,35,43-44H,17,19,30-33H2,1-3H3,(H,49,53)(H,50,51)/t35-,44-/m0/s1
SMILES CC(C)=CCC[C@H](C)CCOC(=O)[C@H](CC(=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=C1C=CC=C2
InChI Key UOGZEVMUDNNXTE-BTDRIEDLSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p110.s1142.d4955
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D4955
Version
Author
Maintainer
Language english
MetadataPublished 2025-04-28T17:52:48.000000Z
Related Molecule
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z)

Temperature : 298.1494 K

magnetic field strength : 11.746350827011339 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

Spectral Width : [12.983576218522, 199.776832419684]

number of data points : [2048, 32] points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
No additional information available for this Dataset.