Dataset

1 BA[5-QC]

Chemical Information

InChI	InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
SMILES	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key	QGJZLNKBHJESQX-FZFNOLFKSA-N
Molecular Formula	C30H48O3
Exact Mass	456.700 g/mol

Data and Resources

• 1 BA[5-QC]HTML
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• heteronuclear-singl...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p150.s1504.d6614
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D6614
Version
Author
Maintainer
Language	english
MetadataPublished	2025-11-20T10:19:11.000000Z
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z108618_0647 (PA BBO 400S1 BBF-H-D-05 Z) Temperature : 298.0065 K magnetic field strength : 9.397691291560301 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hsqcedgpph Spectral Width : [9.39540919818354, 165.088886537615] number of data points : [1024, 128] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
DB12480	drugbank
LMPR0106140004	lipidmaps
06L	rcsb_pdb
CHEMBL269277	chembl
61767	surechembl
64971	pubchem
4G6A18707N	fdasrs
PD003655	probes_and_drugs
FOQKUT	CCDC
HMDB0030094	hmdb
Molport-003-939-279	molport
23208	bindingdb
The data in this table is sourced from UniChem at EBI.