Dataset

Betulic acid[7]

This dataset contains NMR spectra obtained for the sample containing Betulic acid

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

Field	Value
DOI	10.57992/nmrxiv.p42.s1309.d5745
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5745
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataPublished	2025-08-31T17:42:30.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : 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
114481	bindingdb
42245	bindingdb
50083319	bindingdb
50146957	bindingdb
50150290	bindingdb
50150293	bindingdb
50232002	bindingdb
50271308	bindingdb
50317933	bindingdb
50386004	bindingdb
50386007	bindingdb
50386011	bindingdb
50630951	bindingdb
50630954	bindingdb
50645926	bindingdb
50852684	bindingdb
50866842	bindingdb
50866846	bindingdb
50870707	bindingdb
50875779	bindingdb
50883007	bindingdb
50905941	bindingdb
50961949	bindingdb
50961956	bindingdb
51129700	bindingdb
51177707	bindingdb
51288452	bindingdb
51293428	bindingdb
51299877	bindingdb
51299889	bindingdb
51406865	bindingdb
51488686	bindingdb
51488701	bindingdb
51565687	bindingdb
Molport-003-939-279	molport
The data in this table is sourced from UniChem at EBI.