NP-MRD: Showing NP-Card for Pyrrospirone R (NP0351914)

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Record Information

Version

2.0

Created at

2025-11-23 07:45:19 UTC

Updated at

2025-11-24 01:02:11 UTC

NP-MRD ID

NP0351914

Natural Product DOI

https://doi.org/10.57994/4985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrrospirone R

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302300572D          

 43 48  0  0  1  0            999 V2000
   -2.5393   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5018   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.9220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4643   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7025   -1.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6402   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5716   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2630   -4.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2698   -4.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -3.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -2.3118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5227   -3.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.5036    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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
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 29 30  2  0  0  0  0
 18 31  2  0  0  0  0
 15 32  1  1  0  0  0
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 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
  6 40  1  6  0  0  0
  6 41  1  0  0  0  0
 41 33  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END


  Mrv2104 05302300572D          

 43 48  0  0  1  0            999 V2000
   -2.5393   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5018   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.9220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4643   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7025   -1.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6402   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.3113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8059   -2.6854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1180   -3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -2.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -4.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -4.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.9629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6849   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -1.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -3.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -3.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -1.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220   -1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8369   -3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -2.3118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5227   -3.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.5036    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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  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
  9 14  1  0  0  0  0
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 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 18 31  2  0  0  0  0
 15 32  1  1  0  0  0
 15 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
  6 40  1  6  0  0  0
  6 41  1  0  0  0  0
 41 33  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC4=CC=C(C[C@@]5(O)C[C@](C\C=N\O)(C(=O)N5)C(=O)[C@@]5([H])C(=C)C=C(C)[C@]([H])([C@]35[H])[C@]1(C)C[C@H](C)C[C@@H]2C)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O5/c1-17-12-19(3)26-27-24-23(18(2)13-20(4)25(24)30(26,5)14-17)28(35)31(10-11-33-38)16-32(37,34-29(31)36)15-21-6-8-22(39-27)9-7-21/h6-9,11,13,17,19,23-27,37-38H,2,10,12,14-16H2,1,3-5H3,(H,34,36)/b33-11+/t17-,19+,23+,24-,25-,26+,27+,30+,31+,32-/m1/s1

> <INCHI_KEY>
XDTLCZOGAZWNSL-YQAHAQCNSA-N

> <FORMULA>
C32H40N2O5

> <MOLECULAR_WEIGHT>
532.681

> <EXACT_MASS>
532.293722396

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.740  -3.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.242  -3.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.803  -2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.306  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.867  -0.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.247  -2.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.311  -2.810   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.195  -1.186   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.058   0.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.027  -1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.549  -0.903   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.276   0.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.304   1.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.764   1.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.882  -4.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.371  -5.013   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       2.087  -5.863   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.980  -4.916   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.402  -4.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.667  -5.712   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.113  -6.242   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.378  -7.759   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.824  -8.288   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.217  -2.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.506  -1.797   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.745  -0.883   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.688  -0.373   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.588  -2.959   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.947  -4.387   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.702  -5.729   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.383  -6.402   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.011  -3.268   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       0.606  -5.225   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.601  -3.685   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       0.757  -6.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.504  -7.672   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.157  -7.453   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.429  -6.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.807  -7.257   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -1.744  -3.197   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -0.685  -4.315   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.976  -5.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.183  -4.673   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   40   41                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16   32   33                                             
CONECT   16   15   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20   24   29                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25   12                                                       
CONECT   28   25   29                                                       
CONECT   29   28   19   30                                                  
CONECT   30   29                                                            
CONECT   31   18                                                            
CONECT   32   15                                                            
CONECT   33   15   34   35   41                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   16   39                                                  
CONECT   39   38                                                            
CONECT   40    6                                                            
CONECT   41    6   33   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₂O₅

Average Mass

532.6810 Da

Monoisotopic Mass

532.29372 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC4=CC=C(C[C@@]5(O)C[C@](C\C=N\O)(C(=O)N5)C(=O)[C@@]5([H])C(=C)C=C(C)[C@]([H])([C@]35[H])[C@]1(C)C[C@H](C)C[C@@H]2C)C=C4

InChI Identifier

InChI=1S/C32H40N2O5/c1-17-12-19(3)26-27-24-23(18(2)13-20(4)25(24)30(26,5)14-17)28(35)31(10-11-33-38)16-32(37,34-29(31)36)15-21-6-8-22(39-27)9-7-21/h6-9,11,13,17,19,23-27,37-38H,2,10,12,14-16H2,1,3-5H3,(H,34,36)/b33-11+/t17-,19+,23+,24-,25-,26+,27+,30+,31+,32-/m1/s1

InChI Key

XDTLCZOGAZWNSL-YQAHAQCNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese	Ziwei Ban, Shuhua Qi	2025-11-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.0, C2D6OS, simulated)	1442737343@qq.com	Not Available	banziwei	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176.0, C2D6OS, simulated)	1442737343@qq.com	Not Available	banziwei	2025-11-23	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium sp. species SCSIO 41512		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 Pyrrospirone R (NP0351914)

MOL for NP0351914 (Pyrrospirone R)

3D MOL for NP0351914 (Pyrrospirone R)

3D SDF for NP0351914 (Pyrrospirone R)

3D-SDF for NP0351914 (Pyrrospirone R)

PDB for NP0351914 (Pyrrospirone R)

3D PDB for NP0351914 (Pyrrospirone R)

SMILES for NP0351914 (Pyrrospirone R)

INCHI for NP0351914 (Pyrrospirone R)

Structure for NP0351914 (Pyrrospirone R)

3D Structure for NP0351914 (Pyrrospirone R)