Dataset

Betulic acid.hsqc_tocsy

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.d1352
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1352
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:13:08.781343
MetadataModified 2024-09-23T09:32:24.271669
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique h
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 : 2 scans

nuclear magnetic resonance pulse sequence : hsqcetgpml

Spectral Width : [5.51026984520601, 120.016541973056]

number of data points : 8 points

relaxation time measurement : 1 seconds

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