Dataset

PCC9009_Schanbacher_ACBderivatives_cmp_7_dimer_Bisanhydrocyanobacterin[3]

Chemical Information

InChI	InChI=1S/C46H42Cl2O10/c1-23(2)37-31(15-25-17-33(47)39-35(19-25)53-21-55-39)43(49)57-45(37)41(27-7-11-29(51-5)12-8-27)46(42(45)28-9-13-30(52-6)14-10-28)38(24(3)4)32(44(50)58-46)16-26-18-34(48)40-36(20-26)54-22-56-40/h7-14,17-20,23-24,41-42H,15-16,21-22H2,1-6H3
SMILES	COC1=CC=C(C2C3(OC(=O)C(CC4=CC5=C(OCO5)C(Cl)=C4)=C3C(C)C)C(C3=CC=C(OC)C=C3)C23OC(=O)C(CC2=CC4=C(OCO4)C(Cl)=C2)=C3C(C)C)C=C1
InChI Key	JTKNVPZTPHAMJX-UHFFFAOYSA-N

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p112.s1157.d5007
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D5007
Version
Author
Maintainer
Language	english
MetadataPublished	2025-05-13T09:35:59.000000Z
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) Temperature : 299.9987 K magnetic field strength : 14.095010340939984 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : MFhmqceaf2 Spectral Width : [16.6629780387615, 161.615899907689] number of data points : 4 points relaxation time measurement : 1.3 seconds

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