Dataset

VS-20220502-Diterpen 1.roesy

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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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p56.s303.d1766
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1766
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:12:17.331240
MetadataModified	2024-09-23T09:32:18.394370
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	rotating frame Overhauser effect spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) Temperature : 299.9999 K magnetic field strength : 11.746350827011339 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : roesyphpr.2 Spectral Width : [8.61840835194996, 8.59987414044039] number of data points : 11 points relaxation time measurement : 2 seconds

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