Dataset

Lupeol 900MHz 400MHz CDCl3 NMR data.hsqc

NMR data for Lupeol Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC acquired at 400MHz in CDCl3, as well as 1D:1H, 2D: COSY acquired at 900MHz (2019-04-24)

https://doi.org/10.7910/DVN/M8QR20, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
SMILES C=C(C)[C@@H]1CC[C@]2(C)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 MQYXUWHLBZFQQO-QGTGJCAVSA-N
Molecular Formula C30H50O
Exact Mass 426.700 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s186.d813
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D813
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:50:53.701420
MetadataModified 2024-09-23T09:36:03.718642
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z44910/0010

Temperature : 298 K

magnetic field strength : 21.13967363339812 Tesla

number of scans : 20 scans

nuclear magnetic resonance pulse sequence : hsqcetgpsisp2

Spectral Width : [5.51099556201152, 200]

number of data points : 5 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
10141789 eMolecules
CB3429132 ChemicalBook
6570 Rhea
3130 Brenda
DB12622 DrugBank
MTBLC6570 Metabolights
16245752 PubChem: Thomson Pharma
259846 PubChem
70127541 NMRShiftDB
14929756 PubChem: Thomson Pharma
O268W13H3O FDA SRS
SCHEMBL148518 SureChEMBL
545-47-1 ACToR
PD011657 ProbesDrugs
LMPR0106130001 LipidMaps
ZINC000004081455 ZINC
HY-N0790 MedChemExpress
50377927 BindingDB
J6.423H Nikkaji
JOLBIW CCDC
C08628 KEGG Ligand
CHEMBL289191 ChEMBL
6570 ChEBI
The data in this table is sourced from UniChem at EBI.