Dataset

VS-20220502-Diterpen 1.hsqc

Chemical Info

InChI	InChI=1S/C20H30O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,17-18,21H,6,9-10,12H2,1-5H3/t17-,18-,20+/m0/s1
SMILES	CC(C)C1=CC2=C(C=C1)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
InChI Key	JMYBTVXXLMTVKS-CMKODMSKSA-N
Molecular Formula	C20H30O
Exact Mass	286.500 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p56.s303.d1763
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1763
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:18:54.130484
MetadataModified	2024-09-23T09:33:06.368218
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) Temperature : 300.1514 K magnetic field strength : 14.100412257822022 Tesla number of scans : 24 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsp.3 Spectral Width : [11.8975459967145, 210.020279633083] number of data points : 13 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
ZINC000013302890	ZINC
60067743	NMRShiftDB
21632830	PubChem
The data in this table is sourced from UniChem at EBI.