NP-MRD: Showing NP-Card for (-)-spiromalbramide (NP0010133)

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Record Information

Version

2.0

Created at

2021-01-05 19:45:24 UTC

Updated at

2021-07-15 17:05:14 UTC

NP-MRD ID

NP0010133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-spiromalbramide

Provided By

NPAtlas

Description

(-)-spiromalbramide is found in Malbranchea graminicola. (-)-spiromalbramide was first documented in 2011 (PMID: 21682275). Based on a literature review very few articles have been published on (1'S,3R,3'S,7'S)-5,6-dichloro-13'-hydroxy-4',4'-dimethyl-1,2-dihydro-9',14'-diazaspiro[indole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-en-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106553D          

 51 56  0  0  0  0            999 V2000
   -1.0637    1.0176    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.5813    0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106553D          

 51 56  0  0  0  0            999 V2000
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    1.4894   -1.3135   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.9619   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -2.3793   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.9737    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905   -0.7997    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0732   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1295    0.0933 H   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
  2  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  1  0  0  0  0
 10 11  1  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
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 12 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14  2  1  0  0  0  0
 25 18  1  0  0  0  0
 12  4  1  0  0  0  0
 25 14  1  0  0  0  0
 10  6  1  0  0  0  0
  6 27  1  1  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  1  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C(Cl)=C(Cl)C([H])=C2[C@@]2(C1=O)C([H])([H])[C@@]13N([H])C(=O)[C@@]4(N(C([H])([H])C([H])([H])C4([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N3O2/c1-18(2)15-8-20-4-3-5-26(20)10-19(15,25-16(20)27)9-21(18)11-6-12(22)13(23)7-14(11)24-17(21)28/h6-7,15H,3-5,8-10H2,1-2H3,(H,24,28)(H,25,27)/t15-,19+,20-,21+/m0/s1

> <INCHI_KEY>
GOAWOFRXKDBTDF-PSMQTCRGSA-N

> <FORMULA>
C21H23Cl2N3O2

> <MOLECULAR_WEIGHT>
420.33

> <EXACT_MASS>
419.1167324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09169585952808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3R,3'S,7'S)-5,6-dichloro-4',4'-dimethyl-1,2-dihydro-9',14'-diazaspiro[indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,13'-dione

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.945757930666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.009341754116232

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748184305445157

> <JCHEM_PKA_STRONGEST_BASIC>
8.140754313307111

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
108.80489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,3'S,7'S)-5,6-dichloro-4',4'-dimethyl-1H-9',14'-diazaspiro[indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,13'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
   -1.0637    1.0176    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.5813    0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7344    1.7855   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -0.0829    0.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9473    0.7165    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.3030    0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3964    0.1207    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.6216   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    0.6870   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.4555   -1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.5270   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -1.0061   -0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6639   -1.2746   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.5377    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7814   -1.4893    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -2.1802    2.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -1.4626    1.6656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.6372    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.4040    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3609   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    0.6662   -0.7844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.8668   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469    1.8447   -2.7637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.6394   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -0.1280   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -2.1659    0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -1.6639    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -2.2518    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.7581    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.1792    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    1.5443    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    2.6545    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    2.1448   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.6117   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.6535    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.0349    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    1.5897    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -0.7168    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.9230    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   -0.1181   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    1.5971   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    0.5460   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.6441   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    0.4071   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.3135   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.9619   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -2.3793   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.9737    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905   -0.7997    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0732   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1295    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  1
 26 27  1  0
 27 28  2  0
 14  2  1  0
 25 18  1  0
 12  4  1  0
 25 14  1  0
 10  6  1  0
  6 27  1  1
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 17 48  1  0
 19 49  1  0
 24 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.064   1.018   2.214  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.610   0.581   0.801  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.734   1.786  -0.048  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.691  -0.083   0.837  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.947   0.717   0.810  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.030  -0.303   0.398  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.396   0.121   0.729  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.938   0.622  -0.603  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.697   0.687  -1.506  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.973  -0.456  -1.071  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.605  -0.527  -1.480  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.734  -1.006  -0.358  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.664  -1.275  -0.697  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.506  -0.538   0.312  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.781  -1.489   1.444  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.962  -2.180   2.080  0.00  0.00           O+0
HETATM   17  N   UNK     0      -3.176  -1.463   1.666  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.780  -0.637   0.667  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.136  -0.404   0.498  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.572   0.361  -0.556  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -7.284   0.666  -0.784  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -4.618   0.867  -1.409  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -5.147   1.845  -2.764  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -3.258   0.639  -1.248  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.814  -0.128  -0.188  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.483  -2.166   0.194  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.642  -1.664   0.861  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.298  -2.252   1.738  0.00  0.00           O+0
HETATM   29  H   UNK     0      -1.881   1.758   2.084  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.470   0.179   2.777  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.224   1.544   2.674  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.157   2.655   0.362  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.789   2.145  -0.014  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.500   1.612  -1.111  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.728  -0.654   1.818  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.219   1.035   1.837  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.936   1.590   0.170  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.051  -0.717   1.048  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.481   0.923   1.475  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.613  -0.118  -1.070  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.433   1.597  -0.517  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.002   0.546  -2.563  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.186   1.644  -1.439  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.342   0.407  -1.952  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.489  -1.313  -2.286  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.961  -0.962  -1.728  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.857  -2.379  -0.614  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.679  -1.974   2.446  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.891  -0.800   1.166  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.592   1.073  -1.979  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.188  -3.130   0.093  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4   14                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    5   12   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   10   27                                             
CONECT    7    6    8   38   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9    8   10   42   43                                             
CONECT   10    9   11    6                                                  
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   26    4                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15    2   25                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   48                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   49                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   50                                                  
CONECT   25   24   18   14                                                  
CONECT   26   12   27   51                                                  
CONECT   27   26   28    6                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

RDKit          3D

51 56  0  0  0  0  0  0  0  0999 V2000
   -1.0637    1.0176    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.5813    0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7344    1.7855   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -0.0829    0.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9473    0.7165    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.3030    0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3964    0.1207    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.6216   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    0.6870   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.4555   -1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.5270   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -1.0061   -0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6639   -1.2746   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.5377    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7814   -1.4893    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -2.1802    2.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -1.4626    1.6656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.6372    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.4040    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3609   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    0.6662   -0.7844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    0.8668   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469    1.8447   -2.7637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.6394   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -0.1280   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -2.1659    0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -1.6639    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -2.2518    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.7581    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.1792    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    1.5443    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    2.6545    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    2.1448   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.6117   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.6535    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.0349    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    1.5897    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -0.7168    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.9230    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   -0.1181   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    1.5971   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    0.5460   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.6441   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    0.4071   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.3135   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.9619   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -2.3793   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.9737    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905   -0.7997    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0732   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1295    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12 26  1  1
 26 27  1  0
 27 28  2  0
 14  2  1  0
 25 18  1  0
 12  4  1  0
 25 14  1  0
 10  6  1  0
  6 27  1  1
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 17 48  1  0
 19 49  1  0
 24 50  1  0
 26 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃Cl₂N₃O₂

Average Mass

420.3300 Da

Monoisotopic Mass

419.11673 Da

IUPAC Name

(1'S,3R,3'S,7'S)-5,6-dichloro-4',4'-dimethyl-1,2-dihydro-9',14'-diazaspiro[indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,13'-dione

Traditional Name

(1'S,3R,3'S,7'S)-5,6-dichloro-4',4'-dimethyl-1H-9',14'-diazaspiro[indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,13'-dione

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(C[C@@]11C(=O)NC2=CC(Cl)=C(Cl)C=C12)NC4=O

InChI Identifier

InChI=1S/C21H23Cl2N3O2/c1-18(2)15-8-20-4-3-5-26(20)10-19(15,25-16(20)27)9-21(18)11-6-12(22)13(23)7-14(11)24-17(21)28/h6-7,15H,3-5,8-10H2,1-2H3,(H,24,28)(H,25,27)/t15-,19+,20-,21+/m0/s1

InChI Key

GOAWOFRXKDBTDF-PSMQTCRGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Malbranchea graminicola	NPAtlas	21682275

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
logP	3.67	ALOGPS
logP	2.95	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.44 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	108.8 m³·mol⁻¹	ChemAxon
Polarizability	43.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012968

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28185146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53468724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watts KR, Loveridge ST, Tenney K, Media J, Valeriote FA, Crews P: Utilizing DART mass spectrometry to pinpoint halogenated metabolites from a marine invertebrate-derived fungus. J Org Chem. 2011 Aug 5;76(15):6201-8. doi: 10.1021/jo2009593. Epub 2011 Jun 29. [PubMed:21682275 ]

Showing NP-Card for (-)-spiromalbramide (NP0010133)

MOL for NP0010133 ((-)-spiromalbramide)

3D MOL for NP0010133 ((-)-spiromalbramide)

3D SDF for NP0010133 ((-)-spiromalbramide)

3D-SDF for NP0010133 ((-)-spiromalbramide)

PDB for NP0010133 ((-)-spiromalbramide)

3D PDB for NP0010133 ((-)-spiromalbramide)

SMILES for NP0010133 ((-)-spiromalbramide)

INCHI for NP0010133 ((-)-spiromalbramide)

Structure for NP0010133 ((-)-spiromalbramide)

3D Structure for NP0010133 ((-)-spiromalbramide)