NP-MRD: Showing NP-Card for Daphnicyclidin H (NP0141318)

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Record Information

Version

2.0

Created at

2022-06-29 22:44:22 UTC

Updated at

2022-06-29 22:44:23 UTC

NP-MRD ID

NP0141318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daphnicyclidin H

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200442D          

 29 33  0  0  0  0            999 V2000
    0.1354    2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    3.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    4.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -0.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
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 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
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    2.1256    3.3052    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.0837   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.1111   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.7944    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.3843   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3849   -1.3771   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7726   -3.2111   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5029    0.7577   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2346    3.1421   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.9517    1.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9708   -0.2723    0.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0294   -1.3620    1.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884   -1.8884    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -0.6899    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    0.6232    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    1.6976    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    2.6145    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0660    5.3388   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    4.7811    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7537    1.8852   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    3.0422   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8554    3.3222    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    2.8567    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  5  1  0
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 23 55  1  6
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 25 58  1  0
M  END


  Mrv1652306302200442D          

 29 33  0  0  0  0            999 V2000
    0.1354    2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    3.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    4.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -0.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(CCO)C2=C(O)CCC3CN4CC(C)C5CC4C3(C)C2=C1C5=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO5/c1-11-9-24-10-12-4-5-15(26)17-13(6-7-25)18(22(28)29-3)19-20(17)23(12,2)16(24)8-14(11)21(19)27/h11-12,14,16,25-26H,4-10H2,1-3H3

> <INCHI_KEY>
CFEKASCYRHLTIH-UHFFFAOYSA-N

> <FORMULA>
C23H29NO5

> <MOLECULAR_WEIGHT>
399.487

> <EXACT_MASS>
399.204573038

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       0.253   5.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.379   4.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.948   2.444   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.071   1.259   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.780  -0.218   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.398  -0.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.518  -1.296   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.071  -1.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.924   0.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.459   1.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.432   2.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.594   4.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.036   3.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.006   2.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.719   1.358   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.356   1.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.238   3.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.979   4.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.654   4.872   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.006   6.372   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.002   0.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.203   5.589   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.733   5.769   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.283   6.824   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.892   8.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.970   2.777   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   1.404   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.207   1.324   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.448  -0.101   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14    6   16   21                                             
CONECT   16   15    4   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2   19                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22   12   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   11   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₅

Average Mass

399.4870 Da

Monoisotopic Mass

399.20457 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(CCO)C2=C(O)CCC3CN4CC(C)C5CC4C3(C)C2=C1C5=O

InChI Identifier

InChI=1S/C23H29NO5/c1-11-9-24-10-12-4-5-15(26)17-13(6-7-25)18(22(28)29-3)19-20(17)23(12,2)16(24)8-14(11)21(19)27/h11-12,14,16,25-26H,4-10H2,1-3H3

InChI Key

CFEKASCYRHLTIH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 Daphnicyclidin H (NP0141318)

MOL for NP0141318 (Daphnicyclidin H)

3D MOL for NP0141318 (Daphnicyclidin H)

3D SDF for NP0141318 (Daphnicyclidin H)

3D-SDF for NP0141318 (Daphnicyclidin H)

PDB for NP0141318 (Daphnicyclidin H)

3D PDB for NP0141318 (Daphnicyclidin H)

SMILES for NP0141318 (Daphnicyclidin H)

INCHI for NP0141318 (Daphnicyclidin H)

Structure for NP0141318 (Daphnicyclidin H)

3D Structure for NP0141318 (Daphnicyclidin H)