NP-MRD: Showing NP-Card for JIA-X21 (NP0331212)

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Record Information

Version

2.0

Created at

2022-12-13 18:21:09 UTC

Updated at

2024-09-03 04:14:55 UTC

NP-MRD ID

NP0331212

Natural Product DOI

https://doi.org/10.57994/0089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JIA-X21

Description

JIA-X21 was first documented in 2023 (PMID: 35834673).

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀N₂O₄

Average Mass

352.3900 Da

Monoisotopic Mass

352.14231 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC(O)C1=CN(N2C=C(C(O)CO)C3=C2C=CC=C3)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H20N2O4/c23-11-19(25)15-9-21(17-7-3-1-5-13(15)17)22-10-16(20(26)12-24)14-6-2-4-8-18(14)22/h1-10,19-20,23-26H,11-12H2

InChI Key

IWGBHXUEDQYOGM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	[email protected]	Not Available	Not Available	2024-05-14	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kocuria sp. S42		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

Showing NP-Card for JIA-X21 (NP0331212)

MOL for NP0331212 (JIA-X21)

3D MOL for NP0331212 (JIA-X21)

3D SDF for NP0331212 (JIA-X21)

3D-SDF for NP0331212 (JIA-X21)

PDB for NP0331212 (JIA-X21)

3D PDB for NP0331212 (JIA-X21)

SMILES for NP0331212 (JIA-X21)

INCHI for NP0331212 (JIA-X21)

Structure for NP0331212 (JIA-X21)

3D Structure for NP0331212 (JIA-X21)