Dataset

Stigmasterol 900MHz 400MHz CDCl3 NMR data.hsqc

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.d1020
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1020
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:57:10.732491
MetadataModified 2024-05-15T09:44:15.121299
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 : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z44910/0010

Temperature : 298 K

irradiation frequency : 900.074 MHz , 226.323787 MHz

magnetic field strength : 21.13967363339812 Tesla

number of scans : 20 scans

nuclear magnetic resonance pulse sequence : hsqcetgpsisp2

Spectral Width : 5.986079889807 , 200

number of data points : [1344, 512] points

relaxation time measurement : 1.5 seconds