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

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

Lupeol 900MHz 400MHz CDCl3 NMR data.hsqcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s186.d818
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D818
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:30:29.126920
MetadataModified	2024-09-23T09:27:45.628594
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 : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : hsqcetgpsisp2 Spectral Width : number of data points : points relaxation time measurement : 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.