NP-MRD: Showing NP-Card for n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid (NP0327185)

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Record Information

Version

2.0

Created at

2022-09-12 09:30:55 UTC

Updated at

2022-09-12 09:30:56 UTC

NP-MRD ID

NP0327185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211302D          

 29 29  0  0  0  0            999 V2000
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   10.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    9.3643    0.0000 C   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
    2.2903    0.9197   -3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    1.7927   -2.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.1418   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.3440   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.7757    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.0304    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.0304    0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    1.8095   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    2.4642   -1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    1.7624    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.9947    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9785    0.4742    1.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0359   -1.0379    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.3139   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.0936    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.4025    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    3.2000    0.9897 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.3621    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -0.6239    0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -1.5956    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.6783    2.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -2.6201   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.6646    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -1.3558   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -1.4874   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -0.1842   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519   -0.3163   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    0.9349    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    0.1909   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.1419   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    1.4716   -4.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.3922   -3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.0012   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628    2.2841    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    0.7700    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.7722    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -1.3983    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.4788    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -1.3044    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.4390    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -0.3499   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    2.9594   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    1.0297    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.2342    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.4664    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -3.6363    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -2.4511   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -3.4713   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   -2.8823    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -0.5559    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.1616   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -2.3398   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -1.6068    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974    0.5893    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211   -1.2064    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3912   -0.4539   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    1.3241    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    0.5711    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146    1.8007    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.6777   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    0.6263   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    0.9067   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 14  1  0
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 15 16  2  0
 16 17  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  7 12  1  0
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 10  8  1  0
  8  9  2  0
  8  7  1  0
  1 30  1  0
  1 31  1  0
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 16 42  1  0
  4 33  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 13 39  1  0
 11 35  1  0
 10 34  1  0
M  END


  Mrv1652309122211302D          

 29 29  0  0  0  0            999 V2000
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   10.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    9.3643    0.0000 C   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(C\C(CN=C(O)CCCCC(C)(C)C)=C\Cl)=C\C(=O)N1C(C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33ClN2O4/c1-16-9-10-20(27)25(16)21(28)13-18(29-5)12-17(14-23)15-24-19(26)8-6-7-11-22(2,3)4/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3,(H,24,26)/b17-14-,18-13+

> <INCHI_KEY>
XXFDGELVIZKSQK-CNUNMIECSA-N

> <FORMULA>
C22H33ClN2O4

> <MOLECULAR_WEIGHT>
424.97

> <EXACT_MASS>
424.2128853

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.089415748061086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2Z,4E)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

> <JCHEM_LOGP>
3.8706886559999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.475458907284473

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.958962513564424

> <JCHEM_PKA_STRONGEST_BASIC>
3.8713469132101257

> <JCHEM_POLAR_SURFACE_AREA>
79.2

> <JCHEM_REFRACTIVITY>
118.0826

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z,4E)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.608   8.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.274   9.010   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.274  10.550   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.393  10.550   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.727  11.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.061  10.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.727  12.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.061  13.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.061  15.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.395  15.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.395  17.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.395  19.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.935  17.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.855  17.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃ClN₂O₄

Average Mass

424.9700 Da

Monoisotopic Mass

424.21289 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO\C(C\C(CN=C(O)CCCCC(C)(C)C)=C\Cl)=C\C(=O)N1C(C)C=CC1=O

InChI Identifier

InChI=1S/C22H33ClN2O4/c1-16-9-10-20(27)25(16)21(28)13-18(29-5)12-17(14-23)15-24-19(26)8-6-7-11-22(2,3)4/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3,(H,24,26)/b17-14-,18-13+

InChI Key

XXFDGELVIZKSQK-CNUNMIECSA-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

Not Available

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid (NP0327185)

MOL for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D MOL for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D SDF for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D-SDF for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

PDB for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D PDB for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

SMILES for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

INCHI for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

Structure for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D Structure for NP0327185 (n-[(2z,4e)-2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)