Dataset

7_new_FID_THX-088D_HCl_12_pyridine_DHEA_09112024_FULL[6]

This dataset contains NMR spectra obtained for the sample -7_new_FID_THX-088D_HCl_12_pyridine_DHEA_09112024_FULL Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1502 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 200 NMR Pulse Sequence: zg30 Spectral Width: 19.9946778845251 Number of Data Points: 32768 Relaxation Delay: 1 Observed Frequency: 500.133088302 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1498 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 200 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1482 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 200 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1508 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 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1485 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: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.149 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.151 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1487 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: noesy Temperature: 298.1483 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1505 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 200 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.1494 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1508 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1501 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: noesy Temperature: 298.151 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: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1501 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 200 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1502 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 200 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.1495 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1508 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1503 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: noesy Temperature: 298.151 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1527 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 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1511 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: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.151 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 200 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1513 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 200 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.1503 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1497 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1499 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: noesy Temperature: 298.1487 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1469 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 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1488 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: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1506 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 200 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1502 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 200 NMR Pulse Sequence: udeft Spectral Width: 236.636865340793 Number of Data Points: 21424 Relaxation Delay: 4 Observed Frequency: 125.770364305 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.151 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1497 Observed Frequency: 500.13,125.757788526 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1519 Observed Frequency: 500.13,500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 10 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,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: noesy Temperature: 298.1487 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: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1502 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 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1502 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

Chemical Information

InChI	InChI=1S/C22H27NO2/c1-21-10-9-14(24)12-13(21)5-6-15-17-7-8-18(25)22(17,2)20-16(19(15)21)4-3-11-23-20/h3-5,11,14-15,17,19,24H,6-10,12H2,1-2H3/t14-,15-,17-,19+,21-,22-/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(=O)CC[C@@H]12
InChI Key	YCLZNXAGIVAUIV-WXPCYJLHSA-N

Data and Resources

7_new_FID_THX-088D_HCl_12_pyridine_DHEA_0911202...HTML

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Related Molecule ⌄

nfdi4chem-mol9905 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p155.s1563.d6936
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D6936
Version
Author
Maintainer
Language	english
MetadataPublished	2025-12-26T01:36:47.000000Z
Related Molecule	nfdi4chem-mol9905 (Unknown Molecule)

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) Temperature : 298.151 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.