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Showing NP-Card for 14ʹ-Hydroxycriophylline (NP0331199)

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Record Information
Version2.0
Created at2022-11-29 21:10:40 UTC
Updated at2024-09-03 04:21:21 UTC
NP-MRD IDNP0331199
Natural Product DOIhttps://doi.org/10.57994/2456
Secondary Accession NumbersNone
Natural Product Identification
Common Name14ʹ-Hydroxycriophylline
Description 14ʹ-Hydroxycriophylline was first documented in 2023 (PMID: 37155823).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331199 (14ʹ-Hydroxycriophylline)

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3D MOL for NP0331199 (14ʹ-Hydroxycriophylline)
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3D SDF for NP0331199 (14ʹ-Hydroxycriophylline)
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3D-SDF for NP0331199 (14ʹ-Hydroxycriophylline)
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PDB for NP0331199 (14ʹ-Hydroxycriophylline)
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3D PDB for NP0331199 (14ʹ-Hydroxycriophylline)
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SMILES for NP0331199 (14ʹ-Hydroxycriophylline)
[H]C12CCN3CC(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
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INCHI for NP0331199 (14ʹ-Hydroxycriophylline)
InChI=1S/C40H48N4O5/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(45)32(37)46)22-18-21(10-11-26(22)42-40)29-30-33(49-30)38(5-2)19-23(34(47)48-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45-46H,4-5,12-17,19-20H2,1-3H3/t24?,28?,29-,30-,32-,33?,35+,36+,37-,38?,39+,40-/m1/s1
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SynonymsNot Available
Chemical FormulaC40H48N4O5
Average Mass664.8470 Da
Monoisotopic Mass664.36247 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H]C12CCN3CC(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/C40H48N4O5/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(45)32(37)46)22-18-21(10-11-26(22)42-40)29-30-33(49-30)38(5-2)19-23(34(47)48-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45-46H,4-5,12-17,19-20H2,1-3H3/t24?,28?,29-,30-,32-,33?,35+,36+,37-,38?,39+,40-/m1/s1
InChI KeyCKNLEFJPJHNMTN-ZLDUECRUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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 ReferencesNot Available