NP-MRD: Showing NP-Card for (2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one (NP0220170)

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Record Information

Version

2.0

Created at

2022-09-05 21:24:14 UTC

Updated at

2022-09-05 21:24:14 UTC

NP-MRD ID

NP0220170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one

Description

(2R)-6-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. (2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one is found in Malbranchea cinnamomea. Based on a literature review very few articles have been published on (2R)-6-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223242D          

 25 27  0  0  1  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    4.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    3.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354    2.4429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8430    1.1069    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.0373    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -0.1745   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    0.5214    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.4897    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.5023    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    1.6572    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    2.6510    1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.7379    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.3437   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.4583   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -1.6801   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -1.1792   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -0.9106   -0.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8904   -1.3531   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723    0.5626    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.0625    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    1.3604   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -0.6728   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -0.5849   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -0.3996   -1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892   -0.3336   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -0.4746    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -0.6314    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -0.8899    2.6981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    2.0084    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    1.3491    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.8076    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.8811   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.2755    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -1.4872   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -2.2267   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -2.4237   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631   -1.4036    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -1.0235   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -1.1018   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -2.4788   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    2.1480    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    0.8294    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    0.5897    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    0.9973   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    2.4171   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    1.3985   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -1.4244   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840   -0.3166   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433   -0.1899   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116   -0.4662    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 19  2  0
 19 20  1  0
 20 24  2  0
 24 25  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
  5 11  2  0
 11 12  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 16 14  1  0
 11 10  1  0
 21 20  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 14 34  1  1
  4 30  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 19 44  1  0
 23 47  1  0
 22 46  1  0
 21 45  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
M  END


  Mrv1652309052223242D          

 25 27  0  0  1  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    4.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    3.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354    2.4429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC2=C(C(=O)OC(\C=C\C(\C)=C\C3=C(Cl)C=CN3)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClNO3/c1-11(10-15-14(21)8-9-22-15)6-7-16-12(2)18-17(19(23)25-16)20(4,5)13(3)24-18/h6-10,13,22H,1-5H3/b7-6+,11-10+/t13-/m1/s1

> <INCHI_KEY>
IMYZEZLKASQAKN-ZUSLKBAUSA-N

> <FORMULA>
C20H22ClNO3

> <MOLECULAR_WEIGHT>
359.85

> <EXACT_MASS>
359.1288213

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45981493940475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one

> <JCHEM_LOGP>
4.338924311666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.416738559043903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881536866593834

> <JCHEM_POLAR_SURFACE_AREA>
51.32

> <JCHEM_REFRACTIVITY>
102.97840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.258   2.073   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.992   0.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.430   0.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.753   8.224   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.260   8.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.030   7.211   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.999   6.066   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      13.319   4.560   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂ClNO₃

Average Mass

359.8500 Da

Monoisotopic Mass

359.12882 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1OC2=C(C(=O)OC(\C=C\C(\C)=C\C3=C(Cl)C=CN3)=C2C)C1(C)C

InChI Identifier

InChI=1S/C20H22ClNO3/c1-11(10-15-14(21)8-9-22-15)6-7-16-12(2)18-17(19(23)25-16)20(4,5)13(3)24-18/h6-10,13,22H,1-5H3/b7-6+,11-10+/t13-/m1/s1

InChI Key

IMYZEZLKASQAKN-ZUSLKBAUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 cinnamomea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Aryl chloride
Aryl halide
Substituted pyrrole
Pyrrole
Vinylogous ester
Heteroaromatic compound
Lactone
Ether
Azacycle
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163185390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one (NP0220170)

MOL for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

3D MOL for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

3D SDF for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

3D-SDF for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

PDB for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

3D PDB for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

SMILES for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

INCHI for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

Structure for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)

3D Structure for NP0220170 ((2r)-6-[(1e,3e)-4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one)