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Showing NP-Card for Noonindole B (NP0331433)

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Record Information
Version1.0
Created at2023-01-12 04:09:55 UTC
Updated at2023-01-12 04:10:05 UTC
NP-MRD IDNP0331433
Secondary Accession NumbersNone
Natural Product Identification
Common NameNoonindole B
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331433 (Noonindole B)


  Mrv1652301122305092D          

 44 49  0  0  1  0            999 V2000
    3.4402    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3601   -0.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2789    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3698    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4530    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -0.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4511   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9462   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -3.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372   -2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  2  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  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  2  0  0  0  0
  6 22  1  6  0  0  0
  6 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 27 34  2  0  0  0  0
 25 35  1  0  0  0  0
  3 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
M  END
Download

3D MOL for NP0331433 (Noonindole B)

Download
3D SDF for NP0331433 (Noonindole B)

  Mrv1652301122305092D          

 44 49  0  0  1  0            999 V2000
    3.4402    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3601   -0.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2789    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3698    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4530    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -0.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4511   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9462   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -3.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372   -2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  2  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  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  2  0  0  0  0
  6 22  1  6  0  0  0
  6 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 27 34  2  0  0  0  0
 25 35  1  0  0  0  0
  3 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@H](C2)OC(=O)[C@@H](NC)C(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N2O6/c1-17(2)26(34-7)29(37)41-25-15-18-14-20-19-10-8-9-11-22(19)35-27(20)32(18,6)31(5)13-12-24-21(33(25,31)39)16-23(36)28(40-24)30(3,4)38/h8-11,16-18,24-26,28,34-35,38-39H,12-15H2,1-7H3/t18-,24+,25+,26+,28+,31-,32-,33+/m1/s1

> <INCHI_KEY>
CLZXDXCNPKCYBU-AHWAWKEMSA-N

> <FORMULA>
C33H44N2O6

> <MOLECULAR_WEIGHT>
564.723

> <EXACT_MASS>
564.319937145

$$$$

Download
3D-SDF for NP0331433 (Noonindole B)
Download
PDB for NP0331433 (Noonindole B)
HEADER    PROTEIN                                 12-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JAN-23         0                                  
HETATM    1  C   UNK     0       6.422   1.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.428  -0.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.272  -1.757   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       7.677  -1.125   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       4.767  -2.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.832   0.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.987   1.939   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.392   2.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.641   1.671   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      11.890   0.770   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      10.486   0.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.735  -0.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.140  -0.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.295   1.402   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.046   2.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      13.450   2.934   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      14.699   2.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.068   3.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.331   0.629   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.104   2.665   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.389  -1.031   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.922   1.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.081  -0.493   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.331  -1.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.926  -2.025   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.175  -2.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.020  -4.458   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.616  -5.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.366  -4.189   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.962  -4.821   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.591  -2.858   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.460  -6.622   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.710  -7.522   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.269  -5.359   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.522  -2.657   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.018   0.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.992  -0.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.583  -0.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.178  -0.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.071   0.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.084   1.671   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.489   2.302   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.738   1.402   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.243   1.727   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6   36                                             
CONECT    3    2    4    5   35                                             
CONECT    4    3                                                            
CONECT    5    3   37                                                       
CONECT    6    2    7   22   23                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14    9                                                       
CONECT   16   14                                                            
CONECT   17   14   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   13                                                            
CONECT   22    6                                                            
CONECT   23    6   11   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32                                                            
CONECT   34   27                                                            
CONECT   35   25    3                                                       
CONECT   36    2   37   44                                                  
CONECT   37   36    5   38                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

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3D PDB for NP0331433 (Noonindole B)
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SMILES for NP0331433 (Noonindole B)
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@H](C2)OC(=O)[C@@H](NC)C(C)C)C(C)(C)O
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INCHI for NP0331433 (Noonindole B)
InChI=1S/C33H44N2O6/c1-17(2)26(34-7)29(37)41-25-15-18-14-20-19-10-8-9-11-22(19)35-27(20)32(18,6)31(5)13-12-24-21(33(25,31)39)16-23(36)28(40-24)30(3,4)38/h8-11,16-18,24-26,28,34-35,38-39H,12-15H2,1-7H3/t18-,24+,25+,26+,28+,31-,32-,33+/m1/s1
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SynonymsNot Available
Chemical FormulaC33H44N2O6
Average Mass564.7230 Da
Monoisotopic Mass564.31994 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@H](C2)OC(=O)[C@@H](NC)C(C)C)C(C)(C)O
InChI Identifier
InChI=1S/C33H44N2O6/c1-17(2)26(34-7)29(37)41-25-15-18-14-20-19-10-8-9-11-22(19)35-27(20)32(18,6)31(5)13-12-24-21(33(25,31)39)16-23(36)28(40-24)30(3,4)38/h8-11,16-18,24-26,28,34-35,38-39H,12-15H2,1-7H3/t18-,24+,25+,26+,28+,31-,32-,33+/m1/s1
InChI KeyCLZXDXCNPKCYBU-AHWAWKEMSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Uqskanka2023-01-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)Uqskanka2023-01-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Uqskanka2023-01-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Uqskanka2023-01-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Uqskanka2023-01-12View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)Uqskanka2023-01-12View Spectrum
Species
Species of OriginNot 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 ReferencesNot Available