Np mrd loader

Record Information
Version1.0
Created at2022-11-29 21:10:34 UTC
Updated at2024-05-13 01:15:59 UTC
NP-MRD IDNP0331198
Secondary Accession NumbersNone
Natural Product Identification
Common Namecriophylline-14ʹ-sulfate
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC40H48N4O8S
Average Mass744.9000 Da
Monoisotopic Mass744.31929 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCN3CC(OS(O)(=O)=O)[C@@H](O)[C@@]4(CC)CC[C@]1(NC1=CC=C(C=C21)[C@@H]1[C@H]2OC2C2(CC)CC(C(=O)OC)=C5NC6=CC=CC=C6[C@@]55CCN1[C@@H]25)[C@@H]34
InChI Identifier
InChI=1S/C40H48N4O8S/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(32(37)45)52-53(47,48)49)22-18-21(10-11-26(22)42-40)29-30-33(51-30)38(5-2)19-23(34(46)50-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45H,4-5,12-17,19-20H2,1-3H3,(H,47,48,49)/t24-,28?,29+,30+,32+,33?,35-,36-,37+,38?,39-,40+/m0/s1
InChI KeyRNGOSWIVIHNJSK-MCOHFIHNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
inaequalis
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. Otogo N'Nang E, Cauchie G, Retailleau P, Agnandji ST, Gallard JF, Mouray E, Grellier P, Champy P, Le Pogam P, Beniddir MA: From the Spectroscopic Reassessment of Authentic Alkaloid Samples to the Molecular Networking-Guided Discovery of Criophylline-Related Analogues from Callichilia inaequalis. J Nat Prod. 2023 May 26;86(5):1202-1210. doi: 10.1021/acs.jnatprod.2c01084. Epub 2023 May 8. [PubMed:37155823 ]