Dataset

3 betulonic acid[2]

Chemical Information

molecular Image

InChI	InChI=1S/C30H46O3/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/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,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)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key	SLJTWDNVZKIDAU-SVAFSPIFSA-N

Data and Resources

3 betulonic acid[2]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p150.s1510.d6645
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D6645
Version
Author
Maintainer
Language	english
MetadataPublished	2025-11-20T10:19:11.000000Z
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z108618_0647 (PA BBO 400S1 BBF-H-D-05 Z) Temperature : 298.0042 K magnetic field strength : 9.39626001094152 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.894305736936 number of data points : 32768 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEBI:149955	chebi
CHEMBL431525	chembl
210119	surechembl
122844	pubchem
7C1UV6ITF5	fdasrs
PD063625	probes_and_drugs
XEJNUX	CCDC
50906039	bindingdb
51488688	bindingdb
Molport-019-997-682	molport
The data in this table is sourced from UniChem at EBI.