Dataset

PCC9009_Schanbacher_ACBderivatives_cmp_E1_Anhydrocyanobacterin C[2]

Chemical Information

InChI	InChI=1S/C22H21ClO4/c1-13(2)21-17(10-15-6-9-19(24)18(23)11-15)22(25)27-20(21)12-14-4-7-16(26-3)8-5-14/h4-9,11-13,24H,10H2,1-3H3/b20-12+
SMILES	COC1=CC=C(/C=C2/OC(=O)C(CC3=CC=C(O)C(Cl)=C3)=C2C(C)C)C=C1
InChI Key	XHNWYXXWOCGACL-UDWIEESQSA-N

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p112.s1162.d5065
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D5065
Version
Author
Maintainer
Language	english
MetadataPublished	2025-05-13T09:35:59.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z75812_0039 (CP TCI 600S3 H-C/N-D-05 Z) Temperature : 300.0027 K magnetic field strength : 14.09618467069695 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : MF1h Spectral Width : 16.6615898802302 number of data points : 5 points relaxation time measurement : 10 seconds

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