Dataset

carminic acid.hmbc

Chemical Info

InChI	InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19?,20?,21+/m0/s1
SMILES	CC1=C(C(=O)O)C(O)=CC2=C1C(=O)C1=C(O)C([C@H]3O[C@@H](CO)[C@H](O)C(O)C3O)=C(O)C(O)=C1C2=O
InChI Key	DGQLVPJVXFOQEV-IVUQUTFQSA-N

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p25.s178.d760
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D760
Version
Author	Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:45:18.945755
MetadataModified	2024-09-23T09:29:12.622886
MetadataPublished	2023-12-21 13:51:02

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 323 K magnetic field strength : 9.3935106991479 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd.ber Spectral Width : [10.0171804055553, 200.051016138729] number of data points : 5 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
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