Dataset

6_again_THVII-043C_prdt_12_pyridine_17_ketal_DHEA_12192023_FULL[6]

This dataset contains NMR spectra obtained for the sample -6_again_THVII-043C_prdt_12_pyridine_17_ketal_DHEA_12192023_FULL Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1479 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 64 NMR Pulse Sequence: zg30 Spectral Width: 19.9946778845251 Number of Data Points: 32768 Relaxation Delay: 1 Observed Frequency: 500.133088302 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1471 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 64 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1522 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: cosygpppqf Spectral Width: 12.9835593399742,12.9835593399742 Number of Data Points: 2048,32 Relaxation Delay: 2 Observed Frequency: 500.13300078,500.13300078 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.1505 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 12.983576218522,164.962602395549 Number of Data Points: 2048,32 Relaxation Delay: 1.5 Observed Frequency: 500.132350611,125.767220361 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1491 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 12.9835658317182,239.487911911164 Number of Data Points: 4096,32 Relaxation Delay: 2 Observed Frequency: 500.132750715,125.770364305 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: noesy Temperature: 298.1502 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 4 NMR Pulse Sequence: noesygpphpp Spectral Width: 9.99735368826195,9.99735368826195 Number of Data Points: 2048,128 Relaxation Delay: 2 Observed Frequency: 500.132350611,500.132350611 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.1491 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 128 NMR Pulse Sequence: deptsp90 Spectral Width: 236.636865341416 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 125.770364305 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.1506 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 32 NMR Pulse Sequence: deptsp135 Spectral Width: 160.305598442561 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 125.767849148

Chemical Information

InChI	InChI=1S/C24H31NO3/c1-22-9-7-16(26)14-15(22)5-6-17-19-8-10-24(27-12-13-28-24)23(19,2)21-18(20(17)22)4-3-11-25-21/h3-5,11,16-17,19-20,26H,6-10,12-14H2,1-2H3/t16-,17-,19-,20+,22-,23+/m0/s1
SMILES	C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2C2=C(N=CC=C2)[C@@]2(C)[C@H]1CCC21OCCO1
InChI Key	KFYNCQUNZRVBJW-NXQHWSSLSA-N

Data and Resources

6_again_THVII-043C_prdt_12_pyridine_17_ketal_DH...HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p155.s1561.d6920
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D6920
Version
Author
Maintainer
Language	english
MetadataPublished	2025-12-26T01:36:47.000000Z
Related Molecule

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.1502 K magnetic field strength : 11.746350800110099 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : noesygpphpp Spectral Width : [9.99735368826195, 9.99735368826195] number of data points : [2048, 128] points relaxation time measurement : 2 seconds

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