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Showing NP-Card for Criophylline (NP0331200)

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Record Information
Version2.0
Created at2022-11-29 21:10:45 UTC
Updated at2024-09-03 04:21:20 UTC
NP-MRD IDNP0331200
Natural Product DOIhttps://doi.org/10.57994/2455
Secondary Accession NumbersNone
Natural Product Identification
Common NameCriophylline
Description Criophylline was first documented in 2023 (PMID: 37155823).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331200 (Criophylline)

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3D MOL for NP0331200 (Criophylline)
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3D SDF for NP0331200 (Criophylline)
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3D-SDF for NP0331200 (Criophylline)
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PDB for NP0331200 (Criophylline)
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3D PDB for NP0331200 (Criophylline)
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SMILES for NP0331200 (Criophylline)
[H]C12CCN3CC4O[C@H]4[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 NP0331200 (Criophylline)
InChI=1S/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,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 FormulaC40H46N4O4
Average Mass646.8320 Da
Monoisotopic Mass646.35191 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H]C12CCN3CC4O[C@H]4[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/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,4-5,12-17,19-20H2,1-3H3/t24?,28?,29-,30-,32-,33?,35+,36+,37-,38?,39+,40-/m1/s1
InChI KeyIMSLQOWUUQQNOC-ZLDUECRUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, 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