Dataset

Abietic acid.hsqc

Chemical Info

InChI	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES	CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChI Key	RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula	C20H30O2
Exact Mass	302.500 g/mol

Data and Resources

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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p42.s240.d1384
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1384
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:14:38.496191
MetadataModified	2024-04-22T16:14:38.496195
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K irradiation frequency : 700.15 MHz , 176.052858 MHz magnetic field strength : 16.44413958677142 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsp Spectral Width : 7.97020137915034 , 159.990523460763 number of data points : 19 points relaxation time measurement : 2 seconds