Dataset

Steviosid.aptjmod

Chemical Info

InChI	InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18?,19+,20-,21-,22+,23+,24?,25?,26-,27?,28?,29?,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
SMILES	C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)CCC[C@@]4(C)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)C(O)C(O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)C3
InChI Key	UEDUENGHJMELGK-PKAZMRMBSA-N
Molecular Formula	C38H60O18
Exact Mass	804.900 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p45.s265.d1552
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1552
Version
Author	Franziska Reuß, Klaus‐Peter Zeller, Hans‐Ullrich Siehl, Stefan Berger, Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:57:07.978895
MetadataModified	2024-09-23T09:30:30.294563
MetadataPublished	2023-12-25 01:43:57

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : Pyr acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H/13C-BB Z-GRD Z5714/0002 Temperature : 300.5 K magnetic field strength : 16.441341131547752 Tesla number of scans : 12288 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 199.975786943393 number of data points : 2 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
20252118	NMRShiftDB
122606577	PubChem
SCHEMBL18134219	SureChEMBL
The data in this table is sourced from UniChem at EBI.