NP-MRD: Showing NP-Card for fumiquinazoline L (NP0043362)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:27 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fumiquinazoline L

Provided By

JEOL Database JEOL Logo

Description

Fumiquinazoline L belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. fumiquinazoline L is found in Scopulariopsis sp. It was first documented in 2013 (PMID: 23586849). Based on a literature review very few articles have been published on Fumiquinazoline L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

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     RDKit          3D

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M  END


  Mrv1652306212102473D          

 60 66  0  0  0  0            999 V2000
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   -6.2177   -0.7837    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4838    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0493    2.0333   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    0.6630   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    0.3762   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    2.6133   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.2164   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.7457    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.3257    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    2.1817    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1987    0.9384   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.8072   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.4973   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -3.9920   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -3.8755   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1370   -4.5030   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -4.1106   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 27 32  2  0  0  0  0
  7  6  1  0  0  0  0
 12 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 15  1  0  0  0  0
 27 26  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6  5  1  0  0  0  0
 25 22  1  0  0  0  0
  5  4  1  0  0  0  0
 35 18  1  0  0  0  0
  4  8  1  0  0  0  0
 18 19  1  0  0  0  0
  8  7  1  0  0  0  0
 22 21  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 33 34  2  0  0  0  0
 16 24  1  6  0  0  0
 19 20  2  0  0  0  0
 22 24  1  0  0  0  0
 14 15  2  0  0  0  0
 22 23  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 29 30  1  0  0  0  0
  8  9  2  0  0  0  0
 16  6  1  0  0  0  0
  6 45  1  1  0  0  0
 30 31  2  0  0  0  0
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  2  1  1  0  0  0  0
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 31 60  1  0  0  0  0
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  2 39  1  1  0  0  0
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  1 38  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1[C@]([H])(C(=O)N2C3=C([H])C([H])=C([H])C([H])=C3[C@@]3(O[C@]4(N([H])C(=O)[C@]([H])(N5C(=O)C6=C(N=C45)C([H])=C([H])C([H])=C6[H])C3([H])[H])C([H])([H])[H])[C@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N5O4/c1-13(2)19-22(34)30-17-11-7-5-9-15(17)26(24(30)28-19)12-18-20(32)29-25(3,35-26)23-27-16-10-6-4-8-14(16)21(33)31(18)23/h4-11,13,18-19,24,28H,12H2,1-3H3,(H,29,32)/t18-,19+,24-,25-,26-/m1/s1

> <INCHI_KEY>
SKGHZLVCSNWVQR-BPHHYWDRSA-N

> <FORMULA>
C26H25N5O4

> <MOLECULAR_WEIGHT>
471.517

> <EXACT_MASS>
471.190654305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.29684064259491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,9R,9aR,12'R)-12'-methyl-2-(propan-2-yl)-1,2,3,9a-tetrahydro-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'(9'),5',7',10'-tetraene-3,3',16'-trione

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
2.2822206916666663

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.67330651964655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92748386959935

> <JCHEM_PKA_STRONGEST_BASIC>
4.277149335912874

> <JCHEM_POLAR_SURFACE_AREA>
103.33999999999999

> <JCHEM_REFRACTIVITY>
126.7005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,9R,9aR,12'R)-2-isopropyl-12'-methyl-2,9a-dihydro-1H-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'(9'),5',7',10'-tetraene-3,3',16'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
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   -3.4338    2.5482    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9462    1.6917    3.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.9814    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2134    0.4443    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0280    0.0496   -2.9332 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2559   -3.7191   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.4809   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0663   -2.9304   -2.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1806   -3.5980   -3.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -3.3769   -4.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3070   -1.2796   -4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -1.5120   -4.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.5369   -4.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.5177   -4.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.8876   -3.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -1.1405   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9253    2.6133   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4002   -0.7457    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.3257    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    2.1817    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.9272    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -0.1798    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.7075   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.9384   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.8072   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1609   -3.8755   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1370   -4.5030   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -4.1106   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.0460   -5.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.3738   -5.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 27 32  2  0
  7  6  1  0
 12 13  2  0
 10 11  2  0
 11 12  1  0
 10 15  1  0
 27 26  1  0
 32 33  1  0
 33 35  1  0
 35 25  1  0
 25 26  2  0
  6  5  1  0
 25 22  1  0
  5  4  1  0
 35 18  1  0
  4  8  1  0
 18 19  1  0
  8  7  1  0
 22 21  1  0
 19 21  1  0
 13 14  1  0
 33 34  2  0
 16 24  1  6
 19 20  2  0
 22 24  1  0
 14 15  2  0
 22 23  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  0
 29 30  1  0
  8  9  2  0
 16  6  1  0
  6 45  1  1
 30 31  2  0
  4  2  1  0
 31 32  1  0
  2  1  1  0
  7 10  1  0
  2  3  1  0
 27 28  1  0
 18 52  1  6
 12 47  1  0
 13 48  1  0
 14 49  1  0
 11 46  1  0
  5 44  1  0
  4 43  1  6
 29 58  1  0
 30 59  1  0
 31 60  1  0
 28 57  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 17 50  1  0
 17 51  1  0
  2 39  1  1
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.196  -0.436   0.613  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.212   0.989   0.054  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.993   1.015  -1.264  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.815   1.618  -0.119  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.841   0.870  -0.968  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.936   0.194  -0.043  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.947   1.078   1.083  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.086   1.826   1.214  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.434   2.548   2.132  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.724   1.127   1.714  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.382   1.776   2.883  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.946   1.692   3.304  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.895   0.981   2.549  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.535   0.356   1.351  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.213   0.444   0.932  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.409  -0.085  -0.368  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.131   0.722  -1.567  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.028   0.050  -2.933  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.322  -0.766  -3.053  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.347  -0.394  -3.610  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.308  -1.931  -2.323  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.155  -2.264  -1.519  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.256  -3.719  -1.059  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.113  -1.481  -0.344  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.102  -2.067  -2.421  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.066  -2.930  -2.475  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.143  -2.667  -3.333  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.181  -3.598  -3.413  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.272  -3.377  -4.258  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -2.218  -5.032  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.307  -1.280  -4.961  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.218  -1.512  -4.113  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.118  -0.537  -4.006  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.164   0.518  -4.630  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.085  -0.888  -3.155  0.00  0.00           N+0
HETATM   36  H   UNK     0      -4.732  -1.141  -0.085  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.218  -0.784   0.799  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.657  -0.484   1.564  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.765   1.607   0.774  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.049   2.033  -1.663  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.019   0.663  -1.111  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.532   0.376  -2.023  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.925   2.613  -0.568  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.310   0.216  -1.593  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.400  -0.746   0.286  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.118   2.326   3.461  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.250   2.182   4.226  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.925   0.927   2.897  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.276  -0.180   0.766  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.353   1.708  -1.592  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.199   0.938  -1.424  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.029   0.807  -3.724  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.146  -2.497  -2.312  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.592  -3.992  -0.420  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.161  -3.876  -0.459  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.288  -4.413  -1.906  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.137  -4.503  -2.812  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.073  -4.111  -4.311  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.185  -2.046  -5.688  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.354  -0.374  -5.561  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    5    8    2   43                                             
CONECT    5    6    4   44                                                  
CONECT    6    7    5   16   45                                             
CONECT    7    6    8   10                                                  
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11   15    7                                                  
CONECT   11   10   12   46                                                  
CONECT   12   13   11   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   10   14   16                                                  
CONECT   16   24   15   17    6                                             
CONECT   17   16   18   50   51                                             
CONECT   18   35   19   17   52                                             
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   53                                                  
CONECT   22   25   21   24   23                                             
CONECT   23   22   54   55   56                                             
CONECT   24   16   22                                                       
CONECT   25   35   26   22                                                  
CONECT   26   27   25                                                       
CONECT   27   32   26   28                                                  
CONECT   28   29   27   57                                                  
CONECT   29   28   30   58                                                  
CONECT   30   29   31   59                                                  
CONECT   31   30   32   60                                                  
CONECT   32   27   33   31                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   25   18                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
   -5.1956   -0.4355    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    0.9892    0.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9933    1.0152   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    1.6180   -0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8406    0.8704   -0.9677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.1943   -0.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9466    1.0781    1.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    1.8261    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    2.5482    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.1266    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.7760    2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.6917    3.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.9814    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.3555    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.4443    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.0847   -0.3678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1306    0.7222   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.0496   -2.9332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3218   -0.7659   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -0.3939   -3.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.9310   -2.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -2.2635   -1.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2559   -3.7191   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.4809   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -2.0672   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.9304   -2.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -2.6667   -3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -3.5980   -3.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -3.3769   -4.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -2.2180   -5.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -1.2796   -4.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -1.5120   -4.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.5369   -4.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.5177   -4.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.8876   -3.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -1.1405   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -0.7837    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4838    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    1.6074    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    2.0333   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    0.6630   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    0.3762   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    2.6133   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.2164   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.7457    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.3257    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    2.1817    4.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.9272    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -0.1798    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.7075   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.9384   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.8072   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.4973   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -3.9920   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -3.8755   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -4.4129   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -4.5030   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -4.1106   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.0460   -5.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.3738   -5.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 27 32  2  0
  7  6  1  0
 12 13  2  0
 10 11  2  0
 11 12  1  0
 10 15  1  0
 27 26  1  0
 32 33  1  0
 33 35  1  0
 35 25  1  0
 25 26  2  0
  6  5  1  0
 25 22  1  0
  5  4  1  0
 35 18  1  0
  4  8  1  0
 18 19  1  0
  8  7  1  0
 22 21  1  0
 19 21  1  0
 13 14  1  0
 33 34  2  0
 16 24  1  6
 19 20  2  0
 22 24  1  0
 14 15  2  0
 22 23  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  0
 29 30  1  0
  8  9  2  0
 16  6  1  0
  6 45  1  1
 30 31  2  0
  4  2  1  0
 31 32  1  0
  2  1  1  0
  7 10  1  0
  2  3  1  0
 27 28  1  0
 18 52  1  6
 12 47  1  0
 13 48  1  0
 14 49  1  0
 11 46  1  0
  5 44  1  0
  4 43  1  6
 29 58  1  0
 30 59  1  0
 31 60  1  0
 28 57  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 17 50  1  0
 17 51  1  0
  2 39  1  1
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₂₅N₅O₄

Average Mass

471.5170 Da

Monoisotopic Mass

471.19065 Da

IUPAC Name

(1'R,2S,9R,9aR,12'R)-12'-methyl-2-(propan-2-yl)-1,2,3,9a-tetrahydro-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'(9'),5',7',10'-tetraene-3,3',16'-trione

Traditional Name

(1'R,2S,9R,9aR,12'R)-2-isopropyl-12'-methyl-2,9a-dihydro-1H-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'(9'),5',7',10'-tetraene-3,3',16'-trione

CAS Registry Number

Not Available

SMILES

[H]N1[C@]([H])(C(=O)N2C3=C([H])C([H])=C([H])C([H])=C3[C@@]3(O[C@]4(N([H])C(=O)[C@]([H])(N5C(=O)C6=C(N=C45)C([H])=C([H])C([H])=C6[H])C3([H])[H])C([H])([H])[H])[C@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H25N5O4/c1-13(2)19-22(34)30-17-11-7-5-9-15(17)26(24(30)28-19)12-18-20(32)29-25(3,35-26)23-27-16-10-6-4-8-14(16)21(33)31(18)23/h4-11,13,18-19,24,28H,12H2,1-3H3,(H,29,32)/t18-,19+,24-,25-,26-/m1/s1

InChI Key

SKGHZLVCSNWVQR-BPHHYWDRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Scopulariopsis sp.	JEOL database	Shao, C. -L., et al, J. Nat. Prod. 76, 779 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Quinazoline
Indole or derivatives
Meta-oxazepine
Pyrimidone
Imidazolidinone
Benzenoid
Pyrimidine
Imidazolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.64	ALOGPS
logP	2.28	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	4.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.34 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	126.7 m³·mol⁻¹	ChemAxon
Polarizability	49.3 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29415604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao CL, Xu RF, Wei MY, She ZG, Wang CY: Structure and absolute configuration of fumiquinazoline L, an alkaloid from a gorgonian-derived Scopulariopsis sp. fungus. J Nat Prod. 2013 Apr 26;76(4):779-82. doi: 10.1021/np4002042. Epub 2013 Apr 15. [PubMed:23586849 ]
Shao, C. -L., et al. (2013). Shao, C. -L., et al, J. Nat. Prod. 76, 779 (2013). J. Nat. Prod..

Showing NP-Card for fumiquinazoline L (NP0043362)

MOL for NP0043362 (fumiquinazoline L)

3D MOL for NP0043362 (fumiquinazoline L)

3D SDF for NP0043362 (fumiquinazoline L)

3D-SDF for NP0043362 (fumiquinazoline L)

PDB for NP0043362 (fumiquinazoline L)

3D PDB for NP0043362 (fumiquinazoline L)

SMILES for NP0043362 (fumiquinazoline L)

INCHI for NP0043362 (fumiquinazoline L)

Structure for NP0043362 (fumiquinazoline L)

3D Structure for NP0043362 (fumiquinazoline L)