Dataset

KL-PyriH-21-SulfoCy3[COSY]

This dataset contains NMR spectra obtained for the sample -KL-PyriH-21-SulfoCy3 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 298.0002 Observed Frequency: 201.132500478 Magnetic Field Strength: 18.783831216712734 Number of Scans: 4096 NMR Pulse Sequence: zgzrse Spectral Width: 221.933038485993 Number of Data Points: 37888 Relaxation Delay: 0.1 Observed Frequency: 201.15462505 Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 297.9998 Observed Frequency: 799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 20.0347119277826 Number of Data Points: 49152 Relaxation Delay: 2 Observed Frequency: 799.893758563 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: cosy Temperature: 298.0028 Observed Frequency: 799.89,799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 4 NMR Pulse Sequence: cosygpqf Spectral Width: 20.1639681337683,20.1639681337683 Number of Data Points: 8192,512 Relaxation Delay: 1.5 Observed Frequency: 799.893758563,799.893758563 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: hmbc Temperature: 298.0024 Observed Frequency: 799.89,201.132500478 Magnetic Field Strength: 18.78669254293897 Number of Scans: 4 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 20.1639681337683,200.457656871986 Number of Data Points: 8192,512 Relaxation Delay: 1.5 Observed Frequency: 799.893758563,201.152608857 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: hsqc Temperature: 297.9999 Observed Frequency: 799.89,201.132500478 Magnetic Field Strength: 18.78669254293897 Number of Scans: 4 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 16.0277695199846,130.145902315842 Number of Data Points: 4096,512 Relaxation Delay: 1.5 Observed Frequency: 799.893759673,201.143562766

Chemical Information

molecular Image
InChI InChI=1S/C69H92N4O17S2/c1-45-16-14-17-52-64(76)47(3)46(2)63-55(40-48-21-23-49(85-10)24-22-48)71-65(77)69(52,63)60(29-30-68(8,78)43-45)90-62(75)44-89-39-38-88-37-36-87-35-34-86-33-31-70-61(74)20-12-11-13-32-73-57-28-26-51(92(82,83)84)42-54(57)67(6,7)59(73)19-15-18-58-66(4,5)53-41-50(91(79,80)81)25-27-56(53)72(58)9/h14-15,17-19,21-30,41-42,45-46,52,55,60,63-64,76,78H,3,11-13,16,20,31-40,43-44H2,1-2,4-10H3,(H3-,70,71,74,77,79,80,81,82,83,84)/b17-14+,30-29+/t45-,46+,52-,55-,60+,63-,64+,68-,69+/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)COCCOCCOCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C4/N(C)C5=CC=C(S(=O)(=O)O)C=C5C4(C)C)C(C)(C)C4=CC(S(=O)(=O)[O-])=CC=C42)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key DSYJKKBQCFNQBD-KIZFHMKWSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1333.d5888
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5888
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-08T13:49:37.000000Z
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : DMSO

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

NMR spectrum by dimensionality : 2

NMR probe : Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT)

Temperature : 298.0028 K

magnetic field strength : 18.78669254293897 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : cosygpqf

Spectral Width : [20.1639681337683, 20.1639681337683]

number of data points : [8192, 512] points

relaxation time measurement : 1.5 seconds

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