Dataset

Lupeol 900MHz 400MHz CDCl3 NMR data.1d

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.1dHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s186.d807
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D807
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:25:55.015343
MetadataModified	2024-09-23T09:27:20.393294
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	1d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['Unknown'] NMR spectrum by dimensionality : 1 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : single_pulse_dec Spectral Width : number of data points : 52430 points relaxation time measurement : seconds

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