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Showing NP-Card for JIA-X21 (NP0331212)

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Record Information
Version1.0
Created at2022-12-13 18:21:09 UTC
Updated at2024-05-16 00:03:26 UTC
NP-MRD IDNP0331212
Secondary Accession NumbersNone
Natural Product Identification
Common NameJIA-X21
DescriptionNot Available
Structure
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MOL for NP0331212 (JIA-X21)

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3D MOL for NP0331212 (JIA-X21)
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3D SDF for NP0331212 (JIA-X21)
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3D-SDF for NP0331212 (JIA-X21)
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PDB for NP0331212 (JIA-X21)
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3D PDB for NP0331212 (JIA-X21)
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SMILES for NP0331212 (JIA-X21)
OCC(O)C1=CN(N2C=C(C(O)CO)C3=C2C=CC=C3)C2=CC=CC=C12
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INCHI for NP0331212 (JIA-X21)
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
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SynonymsNot Available
Chemical FormulaC20H20N2O4
Average Mass352.3900 Da
Monoisotopic Mass352.14231 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot 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 KeyIWGBHXUEDQYOGM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)tingwing82@sjtu.edu.cnNot AvailableNot Available2024-05-14View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)tingwing82@sjtu.edu.cnNot AvailableNot Available2024-05-14View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, experimental)tingwing82@sjtu.edu.cnNot AvailableNot Available2024-05-14View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)tingwing82@sjtu.edu.cnNot AvailableNot Available2024-05-14View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)tingwing82@sjtu.edu.cnNot AvailableNot Available2024-05-14View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. S42
      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. Jia J, Wang X, Sang J, Li Z, Lin S, Deng Z, Huang T: An N-N linked dimeric indole alkaloid from the marine sponge-associated rare actinomycetes Kocuria sp. S42. Nat Prod Res. 2023 Oct-Nov;37(21):3647-3653. doi: 10.1080/14786419.2022.2098496.  Epub 2022 Jul 14. [PubMed:35834673  ]