Dataset

Carapin E (OC3_DongmoAp_0704_CMR22)[12]

This dataset contains NMR spectra obtained for the sample -Carapin E (OC3_DongmoAp_0704_CMR22) Nucleus: 1H NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: 1d Temperature: 298.0004 Observed Frequency: 600.13 Magnetic Field Strength: 14.095010308659894 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 19.8368493381866 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 600.133705802 Nucleus: 13C NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: 1d Temperature: 297.9999 Observed Frequency: 150.902808526 Magnetic Field Strength: 14.09286355384592 Number of Scans: 2048 NMR Pulse Sequence: zgpg30 Spectral Width: 236.647117383728 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 150.917898807 Nucleus: 13C NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: dept Temperature: 298.0002 Observed Frequency: 150.902808526 Magnetic Field Strength: 14.09286355384592 Number of Scans: 256 NMR Pulse Sequence: deptsp135 Spectral Width: 157.767899965848 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 150.91488075 Nucleus: 1H,1H NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: cosy Temperature: 298.0003 Observed Frequency: 600.13,600.13 Magnetic Field Strength: 14.095010308659894 Number of Scans: 2 NMR Pulse Sequence: cosygpppqf Spectral Width: 11.9021176366777,11.9020999999008 Number of Data Points: 2048,128 Relaxation Delay: 2 Observed Frequency: 600.13330072,600.13330072 Nucleus: 1H,13C NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: hmqc Temperature: 298.0011 Observed Frequency: 600.13,150.902809 Magnetic Field Strength: 14.095010308659894 Number of Scans: 4 NMR Pulse Sequence: hmqcgpqf Spectral Width: 11.9021176366777,164.999999482852 Number of Data Points: 1024,128 Relaxation Delay: 1.5 Observed Frequency: 600.13330072,150.91412671 Nucleus: 1H,13C NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: hmbc Temperature: 298.0002 Observed Frequency: 600.13,150.902809 Magnetic Field Strength: 14.095010308659894 Number of Scans: 16 NMR Pulse Sequence: hmbcgpndqf Spectral Width: 11.9021176366777,239.999999250963 Number of Data Points: 4096,128 Relaxation Delay: 1.5 Observed Frequency: 600.13330072,150.92016282 Nucleus: 1H,1H NMR Solvent: CD2Cl2 NMR Probe: Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT) NMR Pulse Sequence: noesy Temperature: 298.0015 Observed Frequency: 600.13,600.13 Magnetic Field Strength: 14.095010308659894 Number of Scans: 4 NMR Pulse Sequence: noesygpphpp Spectral Width: 9.80175150829118,9.80175150829118 Number of Data Points: 2048,256 Relaxation Delay: 1.997952 Observed Frequency: 600.13283709556,600.13283709556

Chemical Information

molecular Image
InChI InChI=1S/C37H44O15/c1-17(2)27(42)49-37-28(47-19(4)39)30(5)16-34(37,43)32(7,21(30)12-24(40)44-9)35-14-23(46-18(3)38)31(6)22(36(35)29(37)50-33(8,51-35)52-36)13-25(41)48-26(31)20-10-11-45-15-20/h10-11,13,15,17,21,23,26,28-29,43H,12,14,16H2,1-9H3/t21-,23-,26-,28-,29?,30+,31-,32+,33-,34+,35-,36+,37-/m0/s1
SMILES COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@@]14C[C@H](OC(C)=O)[C@]5(C)C(=CC(=O)O[C@H]5C5=COC=C5)[C@]15O[C@@](C)(OC5[C@@]3(OC(=O)C(C)C)[C@H]2OC(C)=O)O4
InChI Key HPNCMQZEKFDSSS-RMOSKFHOSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p151.s1520.d6709
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6709
Version
Author
Maintainer
Language english
MetadataPublished 2025-12-10T17:26:12.000000Z
Related Molecule
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : CD2Cl2

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : Z168773_0003 (CPP1.1 BBO 600S3 BB-H&F-D-05 Z XT)

Temperature : 298.0002 K

magnetic field strength : 14.09286355384592 Tesla

number of scans : 256 scans

nuclear magnetic resonance pulse sequence : deptsp135

Spectral Width : 157.767899965848

number of data points : 65536 points

relaxation time measurement : 2 seconds

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