Dataset

Stigmasterol 900MHz 400MHz CDCl3 NMR data.1d

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

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s204.d1024
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1024
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:33:56.133095
MetadataModified 2024-09-23T09:28:03.858530
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 3448

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 3072 scans

nuclear magnetic resonance pulse sequence : carbon.jxp

Spectral Width : 314.0070760448474

number of data points : 32768 points

relaxation time measurement : 2 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.