Dataset

Betulic acid.cosy

Chemical Info

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.p42.s235.d1355
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1355
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:13:06.102207
MetadataModified 2024-09-23T09:32:22.548956
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '1H']

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 : 4 scans

nuclear magnetic resonance pulse sequence : cosygpmfph

Spectral Width : [9.01678806938998, 8.99974310139492]

number of data points : 5 points

relaxation time measurement : 2 seconds

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