Dataset

Lupeol 900MHz 400MHz CDCl3 NMR data.2d

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.d817
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D817
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:51:01.665472
MetadataModified 2024-09-23T09:36:04.811758
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : CHLOROFORM-D

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

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 20 scans

nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

Spectral Width : [18.74521883806515, 170.1050644511075]

number of data points : 1024 points

relaxation time measurement : 1.5 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.