Dataset

KL-PyriH-21-BDP[HMBC]

This dataset contains NMR spectra obtained for the sample -KL-PyriH-21-BDP Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9998 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 3072 NMR Pulse Sequence: zgpg30 Spectral Width: 248.371373848336 Number of Data Points: 131072 Relaxation Delay: 2.38 Observed Frequency: 125.819652707169 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9998 Observed Frequency: 500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 24 NMR Pulse Sequence: zg30 Spectral Width: 19.987084766512 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 500.323089476 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: cosy Temperature: 298.001 Observed Frequency: 500.32,500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.20689720143522,7.2051651905721 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 500.32200127,500.32200127 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.0017 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 1344 NMR Pulse Sequence: deptsp135 Spectral Width: 248.371373842747 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 125.81965271 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hmbc Temperature: 297.9992 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 4 NMR Pulse Sequence: hmbcetgpl2nd Spectral Width: 7.20689720143522,169.829973275223 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32200127,125.81713908 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.0001 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsisp2.2 Spectral Width: 7.20689720143522,137.037480734515 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32200127,125.81506328

Chemical Information

molecular Image
InChI InChI=1S/C43H52BF2N3O6/c1-25-9-8-10-34-40(51)29(5)28(4)39-35(22-30-11-16-33(54-7)17-12-30)47-41(52)43(34,39)37(19-20-42(6,53)24-25)55-38(50)18-15-31-13-14-32-23-36-26(2)21-27(3)48(36)44(45,46)49(31)32/h8,10-14,16-17,19-21,23,25,28,34-35,37,39-40,51,53H,5,9,15,18,22,24H2,1-4,6-7H3,(H,47,52)/b10-8+,20-19+/t25-,28+,34-,35-,37+,39-,40+,42-,43+/m0/s1
SMILES C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@]23[C@H](OC(=O)CCC2=CC=C4C=C5C(C)=CC(C)=[N+]5[B-](F)(F)N42)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key CMLVVIKWUMGXTG-SCJLBLSPSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1340.d5919
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5919
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-08T13:49:37.000000Z
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z)

Temperature : 297.9992 K

magnetic field strength : 11.750813253176341 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl2nd

Spectral Width : [7.20689720143522, 169.829973275223]

number of data points : [2048, 1024] points

relaxation time measurement : 2 seconds

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