Dataset

Betulic acid.hmbc

Chemical Info

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

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s235.d1354
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1354
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:13:03.403239
MetadataModified	2024-09-23T09:32:21.999466
MetadataPublished	2023-12-24 21:57:47
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond 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 : 300 K magnetic field strength : 16.44413958677142 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf Spectral Width : [9.01678806938998, 199.984554888321] number of data points : 10 points relaxation time measurement : 2 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.