Dataset

1 BA[5-QC]

Chemical Information

molecular Image
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

Metadata Information

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
CHEMBL269277 ChEMBL
C08619 KEGG Ligand
23208 BindingDB
FOQKUT CCDC
40265324 NMRShiftDB
J11.885K Nikkaji
ALS-357 clinicaltrials
3945 Guide to Pharmacology
LMPR0106140004 LipidMaps
HY-10529 MedChemExpress
BETULINIC ACID clinicaltrials
64971 PubChem
06L PDBe
PD003655 ProbesDrugs
15404954 PubChem: Thomson Pharma
LSM-3004 LINCS
betulinic-acid Selleck
14882331 PubChem: Thomson Pharma
4G6A18707N FDA SRS
531509 eMolecules
HMDB0030094 Human Metabolome Database
MTBLC3087 Metabolights
CB4667160 ChemicalBook
ZINC000004097714 ZINC
DB12480 DrugBank
SCHEMBL61767 SureChEMBL
3087 ChEBI
The data in this table is sourced from UniChem at EBI.