Dataset

Steviosid.hmbc

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p45.s265.d1550
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1550
Version
Author Franziska Reuß, Klaus‐Peter Zeller, Hans‐Ullrich Siehl, Stefan Berger, Dieter Sicker
Maintainer
Language english
MetadataPublished 2023-12-25 01:43:57
Related Molecule
  • [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : Pyr

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 48 scans

    nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

    Spectral Width : [11.0204825994385, 200.185271717204]

    number of data points : 3 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.