Dataset

KL-PyriH-21-AF488[HMBC]

This dataset contains NMR spectra obtained for the sample -KL-PyriH-21-AF488 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z140404_0001 (CP TXO 800S7 C/N-H-D-05 Z LT) NMR Pulse Sequence: 1d Temperature: 298.0004 Observed Frequency: 201.132500478 Magnetic Field Strength: 18.783831216712734 Number of Scans: 6144 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: 297.9992 Observed Frequency: 799.89 Magnetic Field Strength: 18.78669254293897 Number of Scans: 96 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: 297.9979 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: 297.9987 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: 297.9996 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/C60H70N4O20S2/c1-33-7-6-8-43-51(66)35(3)34(2)50-46(29-36-9-12-38(78-5)13-10-36)64-58(70)60(43,50)47(19-20-59(4,71)31-33)83-48(65)32-82-28-27-81-26-25-80-24-23-79-22-21-63-56(67)37-11-14-39(42(30-37)57(68)69)49-40-15-17-44(61)54(85(72,73)74)52(40)84-53-41(49)16-18-45(62)55(53)86(75,76)77/h6,8-20,30,33-34,43,46-47,50-51,61,66,71H,3,7,21-29,31-32,62H2,1-2,4-5H3,(H,63,67)(H,64,70)(H,68,69)(H,72,73,74)(H,75,76,77)/b8-6+,20-19+,61-44?/t33-,34+,43-,46-,47+,50-,51+,59-,60+/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)C2=CC(C(=O)O)=C(C4=C5C=CC(=N)C(S(=O)(=O)O)=C5OC5=C4C=CC(N)=C5S(=O)(=O)O)C=C2)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChI Key RLYIDBXRZLMYGO-PGYVXKLJSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p127.s1331.d5879
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D5879
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 : DMSO

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

NMR spectrum by dimensionality : 2

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

Temperature : 297.9987 K

magnetic field strength : 18.78669254293897 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [20.1639681337683, 200.457656871986]

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.