NP-MRD: Showing NP-Card for Plakoramine A (NP0331471)

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Record Information

Version

2.0

Created at

2023-01-18 20:00:30 UTC

Updated at

2024-09-03 04:15:50 UTC

NP-MRD ID

NP0331471

Natural Product DOI

https://doi.org/10.57994/0422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plakoramine A

Description

Plakoramine A was first documented in 2022 (PMID: 36516994).

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₁N₈O₃

Average Mass

647.7180 Da

Monoisotopic Mass

647.25136 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)C1=C2C(=O)CCNC2=C2N=C3C=CC=CC3=C3C(=NC1=C23)C12NC(=O)C3=C4C=CC=CC4=NC(=C13)C1=C(C(=O)CCN1)C2=[N+](C)C

InChI Identifier

InChI=1S/C38H30N8O3/c1-45(2)34-25-21(47)13-15-39-29(25)31-27-23(17-9-5-7-11-19(17)41-31)35(43-32(27)34)38-28-24(37(49)44-38)18-10-6-8-12-20(18)42-33(28)30-26(36(38)46(3)4)22(48)14-16-40-30/h5-12H,13-16H2,1-4H3,(H2,39,41,43,44,47,49)/p+1

InChI Key

QPMIITAZCAGSEQ-UHFFFAOYSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	quan.khong@nih.gov	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.31, C2D6OS, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Plakoramine A (NP0331471)

MOL for NP0331471 (Plakoramine A)

3D MOL for NP0331471 (Plakoramine A)

3D SDF for NP0331471 (Plakoramine A)

3D-SDF for NP0331471 (Plakoramine A)

PDB for NP0331471 (Plakoramine A)

3D PDB for NP0331471 (Plakoramine A)

SMILES for NP0331471 (Plakoramine A)

INCHI for NP0331471 (Plakoramine A)

Structure for NP0331471 (Plakoramine A)

3D Structure for NP0331471 (Plakoramine A)