NP-MRD: Showing NP-Card for 3-Hydroxylochnerine (NP0331183)

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Record Information

Version

2.0

Created at

2022-11-21 23:00:10 UTC

Updated at

2024-09-03 04:14:51 UTC

NP-MRD ID

NP0331183

Natural Product DOI

https://doi.org/10.57994/0062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxylochnerine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311222200002D          

 25 29  0  0  1  0            999 V2000
   -1.5252    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0812    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8047   -1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7398    1.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6379    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 20 24  1  6  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END


  Mrv1652311222200002D          

 25 29  0  0  1  0            999 V2000
   -1.5252    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0812    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8047   -1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7398    1.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6379    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 20 24  1  6  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2NC3=C(C[C@H]4[C@H](CO)[C@H]5C[C@]3(O)N4C\C5=C\C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-11-9-22-18-7-14-13-6-12(25-2)4-5-17(13)21-19(14)20(22,24)8-15(11)16(18)10-23/h3-6,15-16,18,21,23-24H,7-10H2,1-2H3/b11-3-/t15-,16+,18-,20+/m0/s1

> <INCHI_KEY>
PAPZEDREWSPUAW-BXQMDKBASA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

$$$$

HEADER    PROTEIN                                 22-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-NOV-22         0                                  
HETATM    1  C   UNK     0      -2.847   1.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.181   0.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.645   0.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.560   1.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.018   0.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.383  -0.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.369  -2.045   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.968  -0.471   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.475   0.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.015   0.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.070   2.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.569   1.719   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.624   2.841   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.180   4.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.013   0.244   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.958  -0.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.459  -0.525   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.194  -1.403   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.101   1.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.547   1.345   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.381   2.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.191   3.997   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.228   4.596   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.867  -0.445   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.386  -1.061   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17    8                                                       
CONECT   19    9   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20    4   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20    6   25                                                  
CONECT   25   24    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₃

Average Mass

340.4230 Da

Monoisotopic Mass

340.17869 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2NC3=C(C[C@H]4[C@H](CO)[C@H]5C[C@]3(O)N4C\C5=C\C)C2=C1

InChI Identifier

InChI=1S/C20H24N2O3/c1-3-11-9-22-18-7-14-13-6-12(25-2)4-5-17(13)21-19(14)20(22,24)8-15(11)16(18)10-23/h3-6,15-16,18,21,23-24H,7-10H2,1-2H3/b11-3-/t15-,16+,18-,20+/m0/s1

InChI Key

PAPZEDREWSPUAW-BXQMDKBASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 3-Hydroxylochnerine (NP0331183)

MOL for NP0331183 (3-Hydroxylochnerine)

3D MOL for NP0331183 (3-Hydroxylochnerine)

3D SDF for NP0331183 (3-Hydroxylochnerine)

3D-SDF for NP0331183 (3-Hydroxylochnerine)

PDB for NP0331183 (3-Hydroxylochnerine)

3D PDB for NP0331183 (3-Hydroxylochnerine)

SMILES for NP0331183 (3-Hydroxylochnerine)

INCHI for NP0331183 (3-Hydroxylochnerine)

Structure for NP0331183 (3-Hydroxylochnerine)

3D Structure for NP0331183 (3-Hydroxylochnerine)