NP-MRD: Showing NP-Card for 10-Hydroxyvinorine (NP0331182)

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Record Information

Version

2.0

Created at

2022-11-21 22:58:52 UTC

Updated at

2024-09-03 04:14:50 UTC

NP-MRD ID

NP0331182

Natural Product DOI

https://doi.org/10.57994/0061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-Hydroxyvinorine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311212223582D          

 28 33  0  0  1  0            999 V2000
    0.1542    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.7362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6566   -1.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634   -2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -1.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5662   -0.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9540    0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -0.3246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6915   -1.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  6  0  0  0
  2 21  1  0  0  0  0
 15 22  1  0  0  0  0
 23 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END


  Mrv1652311212223582D          

 28 33  0  0  1  0            999 V2000
    0.1542    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.7362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6566   -1.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634   -2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -1.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5662   -0.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9540    0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -0.3246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6915   -1.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  6  0  0  0
  2 21  1  0  0  0  0
 15 22  1  0  0  0  0
 23 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@H]4[C@H](C[C@@]5([C@@H]4OC(C)=O)C4=CC(O)=CC=C4N=C15)N2C\C3=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O3/c1-3-11-9-23-16-7-13(11)18-17(23)8-21(20(18)26-10(2)24)14-6-12(25)4-5-15(14)22-19(16)21/h3-6,13,16-18,20,25H,7-9H2,1-2H3/b11-3-/t13-,16+,17+,18+,20-,21-/m1/s1

> <INCHI_KEY>
YKHRYPZWCUKZTQ-IUTCPTMMSA-N

> <FORMULA>
C21H22N2O3

> <MOLECULAR_WEIGHT>
350.418

> <EXACT_MASS>
350.163042576

$$$$

HEADER    PROTEIN                                 21-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-22         0                                  
HETATM    1  H   UNK     0       0.288   0.086   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.452  -0.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.525  -0.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.907  -1.374   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       4.959  -2.499   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       5.620  -0.813   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.865   0.207   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.103  -0.712   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.628  -0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.575  -1.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.998  -3.141   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.945  -4.355   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.472  -3.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.525  -2.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.889  -2.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.790  -0.690   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.514   0.669   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.699   1.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.160   1.923   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.423   3.335   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.343  -0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.857  -3.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.412  -2.387   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.157  -3.228   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.671  -3.532   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.719  -2.346   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.813  -2.500   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.713  -1.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   24                                             
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    6   16   22                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16    2   23                                                  
CONECT   22   15   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23    4   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    2   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₃

Average Mass

350.4180 Da

Monoisotopic Mass

350.16304 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@H]4[C@H](C[C@@]5([C@@H]4OC(C)=O)C4=CC(O)=CC=C4N=C15)N2C\C3=C\C

InChI Identifier

InChI=1S/C21H22N2O3/c1-3-11-9-23-16-7-13(11)18-17(23)8-21(20(18)26-10(2)24)14-6-12(25)4-5-15(14)22-19(16)21/h3-6,13,16-18,20,25H,7-9H2,1-2H3/b11-3-/t13-,16+,17+,18+,20-,21-/m1/s1

InChI Key

YKHRYPZWCUKZTQ-IUTCPTMMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	dingcaifeng@kmmu.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
COSY 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
HSQC 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

Not Available

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

Showing NP-Card for 10-Hydroxyvinorine (NP0331182)

MOL for NP0331182 (10-Hydroxyvinorine)

3D MOL for NP0331182 (10-Hydroxyvinorine)

3D SDF for NP0331182 (10-Hydroxyvinorine)

3D-SDF for NP0331182 (10-Hydroxyvinorine)

PDB for NP0331182 (10-Hydroxyvinorine)

3D PDB for NP0331182 (10-Hydroxyvinorine)

SMILES for NP0331182 (10-Hydroxyvinorine)

INCHI for NP0331182 (10-Hydroxyvinorine)

Structure for NP0331182 (10-Hydroxyvinorine)

3D Structure for NP0331182 (10-Hydroxyvinorine)