Dataset

Stigmasterol 900MHz 400MHz CDCl3 NMR data.hmbc

NMR data for Stigmasterol Contains: 1D: 1H,13C acquired at 400 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 900MHz in CDCl3. (2019-04-19)

https://doi.org/10.7910/DVN/LKPJF5, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI Key	HCXVJBMSMIARIN-PHZDYDNGSA-N
Molecular Formula	C29H48O
Exact Mass	412.700 g/mol

Data and Resources

Stigmasterol 900MHz 400MHz CDCl3 NMR data.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s204.d1026
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1026
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:57:23.922703
MetadataModified	2024-09-23T09:36:36.875844
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear multiple bond 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 : 32 scans nuclear magnetic resonance pulse sequence : hmbcetgpnd Spectral Width : [5.986079889807, 200] number of data points : [8192, 1024] points relaxation time measurement : 0.5 seconds

Data-Source Molecule ID	Data-Source
CHEMBL400247	ChEMBL
28824	ChEBI
56310573	PubChem: Drugs of the Future
C05442	KEGG Ligand
J4.635C	Nikkaji
J348.308H	Nikkaji
HY-N0131	MedChemExpress
MEYSEO	CCDC
STIGMASTEROL	rxnorm
50376364	BindingDB
LMST01040123	LipidMaps
SCHEMBL23999	SureChEMBL
512178	eMolecules
MTBLC28824	Metabolights
69551	Brenda
HMDB0000937	Human Metabolome Database
2584	Brenda
28824	Rhea
ZINC000004096712	ZINC
CB4333449	ChemicalBook
16576215	PubChem: Thomson Pharma
5280794	PubChem
16015575	PubChem: Thomson Pharma
99WUK5D0Y8	FDA SRS
PD017693	ProbesDrugs
60018452	NMRShiftDB
Stigmasterol(Stigmasterin)	Selleck
The data in this table is sourced from UniChem at EBI.