NP-MRD: Showing NP-Card for carnequinazoline B (NP0041509)

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Record Information

Version

2.0

Created at

2021-06-20 23:24:27 UTC

Updated at

2021-06-30 00:16:04 UTC

NP-MRD ID

NP0041509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carnequinazoline B

Provided By

JEOL Database JEOL Logo

Description

Carnequinazoline B 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. carnequinazoline B is found in Aspergillus carneus Blochwitz. carnequinazoline B was first documented in 2012 (Zhuravleva, O. I., et al.). Based on a literature review very few articles have been published on Carnequinazoline B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101243D          

 45 47  0  0  0  0            999 V2000
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   -1.1119    1.0703    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    2.4208    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    3.2982    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101243D          

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M  END
> <DATABASE_ID>
NP0041509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N=C3N(C(=O)C2=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])\C3=C(\[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O3/c1-9(2)8-12-16-20-14-11(6-5-7-13(14)22)18(24)21(16)15(10(3)4)17(23)19-12/h5-10,15,22H,1-4H3,(H,19,23)/b12-8-/t15-/m0/s1

> <INCHI_KEY>
UVGDCLGJXMBOBD-PINLSGDHSA-N

> <FORMULA>
C18H21N3O3

> <MOLECULAR_WEIGHT>
327.384

> <EXACT_MASS>
327.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.17801795165437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,4S)-10-hydroxy-1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.388663505333334

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.229417788143508

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.588975809670745

> <JCHEM_PKA_STRONGEST_BASIC>
0.5686541164644585

> <JCHEM_POLAR_SURFACE_AREA>
82.0

> <JCHEM_REFRACTIVITY>
93.7374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,4S)-10-hydroxy-4-isopropyl-1-(2-methylpropylidene)-2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.5767    0.2006    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    0.6672    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3008    0.0631    3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.2720    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    1.0703    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    2.4208    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    3.2982    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    4.4909    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7486   -1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0196    3.0409   -2.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0055    4.5422   -2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    2.4559   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.3223   -0.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.4403   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.8469   -0.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.3712   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.7562   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -3.5663   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -3.3399   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -2.5254   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.1394   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.5752   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.8749   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.6109   -2.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.8893    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    0.4986    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    0.6442   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.7542    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.4120    3.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    0.3539    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -1.0318    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.8006    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    2.8444    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    3.2926   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    2.5792   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.9836   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.0798   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.7158   -3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    2.6650   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3689   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    2.8857   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -2.9460    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -4.4190   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -2.9694   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.5036   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 14  5  1  0
 13  9  1  0
  9  7  1  0
  7  6  1  0
  6  5  1  0
 19 20  2  0
  5  4  2  0
 16 15  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 23 13  1  0
  2  3  1  0
 14 15  2  0
  7  8  2  0
 14 13  1  0
  9 10  1  0
 16 17  2  0
 10 11  1  0
 17 19  1  0
 10 12  1  0
 16 22  1  0
 23 24  2  0
 17 18  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
  9 34  1  6
  6 33  1  0
  4 32  1  0
  2 28  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 10 35  1  6
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 18 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      -4.577   0.201   0.879  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.332   0.667   1.636  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.301   0.063   3.040  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.087   0.272   0.875  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.112   1.070   0.404  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.106   2.421   0.617  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.230   3.298   0.043  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.278   4.491   0.338  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.624   2.749  -1.099  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.020   3.041  -2.503  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.006   4.542  -2.811  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.377   2.456  -2.729  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.945   1.322  -0.922  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.058   0.440  -0.324  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.233  -0.847  -0.315  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.383  -1.371  -0.924  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.578  -2.756  -0.920  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.643  -3.566  -0.334  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.703  -3.340  -1.494  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.667  -2.525  -2.087  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.494  -1.139  -2.102  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.352  -0.575  -1.517  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.118   0.875  -1.528  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.932   1.611  -2.080  0.00  0.00           O+0
HETATM   25  H   UNK     0      -4.596  -0.889   0.766  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.487   0.499   1.410  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.615   0.644  -0.123  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.404   1.754   1.741  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.424   0.412   3.596  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.192   0.354   3.606  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.266  -1.032   3.008  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.009  -0.801   0.693  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.768   2.844   1.254  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.576   3.293  -1.023  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.677   2.579  -3.252  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.995   4.984  -2.655  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.715   5.080  -2.187  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.272   4.716  -3.857  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.717   2.665  -3.750  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.379   1.369  -2.608  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.115   2.886  -2.045  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.035  -2.946   0.005  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.826  -4.419  -1.474  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.551  -2.969  -2.539  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.244  -0.504  -2.568  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3   28                                             
CONECT    3    2   29   30   31                                             
CONECT    4    5    2   32                                                  
CONECT    5   14    6    4                                                  
CONECT    6    7    5   33                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   13    7   10   34                                             
CONECT   10    9   11   12   35                                             
CONECT   11   10   36   37   38                                             
CONECT   12   10   39   40   41                                             
CONECT   13    9   23   14                                                  
CONECT   14    5   15   13                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   42                                                       
CONECT   19   20   17   43                                                  
CONECT   20   21   19   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   16                                                  
CONECT   23   22   13   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -4.5767    0.2006    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    0.6672    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3008    0.0631    3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.2720    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    1.0703    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    2.4208    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    3.2982    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    4.4909    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7486   -1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0196    3.0409   -2.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0055    4.5422   -2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    2.4559   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.3223   -0.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.4403   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.8469   -0.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.3712   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.7562   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -3.5663   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -3.3399   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -2.5254   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.1394   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.5752   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.8749   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.6109   -2.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.8893    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    0.4986    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    0.6442   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.7542    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.4120    3.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    0.3539    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -1.0318    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.8006    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    2.8444    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    3.2926   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    2.5792   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    4.9836   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.0798   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.7158   -3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    2.6650   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3689   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    2.8857   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -2.9460    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -4.4190   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -2.9694   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.5036   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 14  5  1  0
 13  9  1  0
  9  7  1  0
  7  6  1  0
  6  5  1  0
 19 20  2  0
  5  4  2  0
 16 15  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 23 13  1  0
  2  3  1  0
 14 15  2  0
  7  8  2  0
 14 13  1  0
  9 10  1  0
 16 17  2  0
 10 11  1  0
 17 19  1  0
 10 12  1  0
 16 22  1  0
 23 24  2  0
 17 18  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
  9 34  1  6
  6 33  1  0
  4 32  1  0
  2 28  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 10 35  1  6
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₃O₃

Average Mass

327.3840 Da

Monoisotopic Mass

327.15829 Da

IUPAC Name

(1Z,4S)-10-hydroxy-1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione

Traditional Name

(1Z,4S)-10-hydroxy-4-isopropyl-1-(2-methylpropylidene)-2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2N=C3N(C(=O)C2=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])\C3=C(\[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H21N3O3/c1-9(2)8-12-16-20-14-11(6-5-7-13(14)22)18(24)21(16)15(10(3)4)17(23)19-12/h5-10,15,22H,1-4H3,(H,19,23)/b12-8-/t15-/m0/s1

InChI Key

UVGDCLGJXMBOBD-PINLSGDHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aspergillus carneus Blochwitz	JEOL database	Zhuravleva, O. I., et al, Phytochem. 80, 123 (2012)

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

Quinazoline
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyrimidone
Pyrimidine
Benzenoid
Cyclic carboximidic acid
Heteroaromatic compound
Lactam
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	2.58	ALOGPS
logP	2.39	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.59	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.74 m³·mol⁻¹	ChemAxon
Polarizability	35.18 Å³	ChemAxon
Number of Rings	3	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

29214940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60199896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhuravleva, O. I., et al. (2012). Zhuravleva, O. I., et al, Phytochem. 80, 123 (2012). Phytochem..

Showing NP-Card for carnequinazoline B (NP0041509)

MOL for NP0041509 (carnequinazoline B)

3D MOL for NP0041509 (carnequinazoline B)

3D SDF for NP0041509 (carnequinazoline B)

3D-SDF for NP0041509 (carnequinazoline B)

PDB for NP0041509 (carnequinazoline B)

3D PDB for NP0041509 (carnequinazoline B)

SMILES for NP0041509 (carnequinazoline B)

INCHI for NP0041509 (carnequinazoline B)

Structure for NP0041509 (carnequinazoline B)

3D Structure for NP0041509 (carnequinazoline B)