NP-MRD: Showing NP-Card for aplidinone A (NP0028859)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:37:57 UTC

Updated at

2021-06-29 23:55:53 UTC

NP-MRD ID

NP0028859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aplidinone A

Provided By

JEOL Database JEOL Logo

Description

aplidinone A is found in Aplidium conicum. aplidinone A was first documented in 2010 (PMID: 20031419). Based on a literature review very few articles have been published on aplidinone A (PMID: 31817358).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122373D          

 51 52  0  0  0  0            999 V2000
    0.7447    4.9386    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    4.2028    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0132    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.9419    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.9334    3.3926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4862    1.1800    4.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6747    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    3.1373    4.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.7279    5.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9142    0.5590    4.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5751   -0.2214    2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.2008    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7526    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.5972    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.6726    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2745    1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.5369   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.6112   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    2.9388   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    3.9474   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4378   -2.6091 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5220    1.9996   -2.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.8395   -3.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.3070   -2.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7910   -1.0357   -2.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8051   -0.7219   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    5.5570    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    5.6126    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    4.2826    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.4587    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.9480    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.0958    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.7932    4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    3.3933    4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    3.3778    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.2571    5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1056    6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.0043    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5304    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2629    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.8394   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.3906   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.7574    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9777    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.5995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    2.3067    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4909   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -0.6044   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -0.7522   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.1162   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4055   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  7  2  0  0  0  0
  4 15  1  0  0  0  0
  7  9  1  0  0  0  0
  3 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 18  1  0  0  0  0
 10 11  1  0  0  0  0
 17 15  1  0  0  0  0
 11 12  2  3  0  0  0
 17 26  1  0  0  0  0
 12 13  1  0  0  0  0
 18 21  1  0  0  0  0
 15 16  2  0  0  0  0
 21 24  1  1  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
  7  8  1  0  0  0  0
  4  5  1  0  0  0  0
 12 14  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.7447    4.9386    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    4.2028    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0132    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.9419    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.9334    3.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.1800    4.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6747    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    3.1373    4.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.7279    5.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.5590    4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.2214    2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.2008    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7526    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.5972    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.6726    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2745    1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.5369   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.6112   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    2.9388   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    3.9474   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4378   -2.6091 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5220    1.9996   -2.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.8395   -3.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.3070   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -1.0357   -2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.7219   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    5.5570    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    5.6126    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    4.2826    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.4587    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.9480    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.0958    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.7932    4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    3.3933    4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    3.3778    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.2571    5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1056    6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.0043    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5304    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2629    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.8394   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.3906   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.7574    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9777    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.5995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    2.3067    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4909   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -0.6044   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -0.7522   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.1162   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4055   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  6  7  2  0
  4 15  1  0
  7  9  1  0
  3 19  1  0
  9 10  1  0
 19 18  1  0
 10 11  1  0
 17 15  1  0
 11 12  2  3
 17 26  1  0
 12 13  1  0
 18 21  1  0
 15 16  2  0
 21 24  1  1
 19 20  2  0
 24 25  1  0
  3  2  1  0
 25 26  1  0
  2  1  1  0
 17 18  2  0
  7  8  1  0
  4  5  1  0
 12 14  1  0
 21 22  2  0
  5  6  1  0
 21 23  2  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
M  END


  Mrv1652306192122373D          

 51 52  0  0  0  0            999 V2000
    0.7447    4.9386    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    4.2028    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0132    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.9419    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.9334    3.3926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4862    1.1800    4.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6747    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    3.1373    4.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.7279    5.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9142    0.5590    4.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5751   -0.2214    2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.2008    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7526    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.5972    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.6726    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2745    1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.5369   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.6112   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    2.9388   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    3.9474   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4378   -2.6091 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5220    1.9996   -2.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.8395   -3.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.3070   -2.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7910   -1.0357   -2.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8051   -0.7219   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    5.5570    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    5.6126    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    4.2826    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.4587    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.9480    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.0958    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.7932    4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    3.3933    4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    3.3778    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.2571    5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1056    6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.0043    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5304    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2629    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.8394   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.3906   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.7574    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9777    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.5995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    2.3067    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4909   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -0.6044   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -0.7522   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.1162   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4055   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  7  2  0  0  0  0
  4 15  1  0  0  0  0
  7  9  1  0  0  0  0
  3 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 18  1  0  0  0  0
 10 11  1  0  0  0  0
 17 15  1  0  0  0  0
 11 12  2  3  0  0  0
 17 26  1  0  0  0  0
 12 13  1  0  0  0  0
 18 21  1  0  0  0  0
 15 16  2  0  0  0  0
 21 24  1  1  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
  7  8  1  0  0  0  0
  4  5  1  0  0  0  0
 12 14  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[S](=O)(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO5S/c1-12(2)6-5-7-13(3)8-9-14-16(21)15-19(17(22)18(14)25-4)26(23,24)11-10-20-15/h6,8,20H,5,7,9-11H2,1-4H3/b13-8+

> <INCHI_KEY>
MTOMQQYCVUGPRP-MDWZMJQESA-N

> <FORMULA>
C19H25NO5S

> <MOLECULAR_WEIGHT>
379.47

> <EXACT_MASS>
379.145344083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24335907608571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-1,2,3,4,5,8-hexahydro-1lambda6,4-benzothiazine-1,1,5,8-tetrone

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7713161520000007

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.257760088509595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962460850938474

> <JCHEM_POLAR_SURFACE_AREA>
89.54

> <JCHEM_REFRACTIVITY>
105.03269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-3,4-dihydro-2H-1lambda6,4-benzothiazine-1,1,5,8-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.7447    4.9386    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    4.2028    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0132    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.9419    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.9334    3.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.1800    4.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6747    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    3.1373    4.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.7279    5.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.5590    4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.2214    2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.2008    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7526    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.5972    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.6726    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2745    1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.5369   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.6112   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    2.9388   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    3.9474   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4378   -2.6091 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5220    1.9996   -2.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.8395   -3.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.3070   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -1.0357   -2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.7219   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    5.5570    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    5.6126    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    4.2826    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.4587    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.9480    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.0958    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.7932    4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    3.3933    4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    3.3778    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.2571    5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1056    6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.0043    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5304    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2629    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.8394   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.3906   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.7574    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9777    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.5995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    2.3067    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4909   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -0.6044   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -0.7522   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.1162   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4055   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  6  7  2  0
  4 15  1  0
  7  9  1  0
  3 19  1  0
  9 10  1  0
 19 18  1  0
 10 11  1  0
 17 15  1  0
 11 12  2  3
 17 26  1  0
 12 13  1  0
 18 21  1  0
 15 16  2  0
 21 24  1  1
 19 20  2  0
 24 25  1  0
  3  2  1  0
 25 26  1  0
  2  1  1  0
 17 18  2  0
  7  8  1  0
  4  5  1  0
 12 14  1  0
 21 22  2  0
  5  6  1  0
 21 23  2  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.745   4.939   1.349  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.862   4.203   1.841  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.134   3.013   1.175  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.521   1.942   1.888  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.633   1.933   3.393  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.486   1.180   4.014  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.349   1.675   4.544  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.019   3.137   4.665  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   0.728   5.071  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.914   0.559   4.124  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.575  -0.221   2.879  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.579   0.201   1.599  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.251  -0.753   0.481  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.899   1.597   1.144  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.879   0.673   1.208  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.375  -0.275   1.815  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.598   0.537  -0.257  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.182   1.611  -0.933  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.058   2.939  -0.320  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.909   3.947  -0.999  0.00  0.00           O+0
HETATM   21  S   UNK     0       1.832   1.438  -2.609  0.00  0.00           S+0
HETATM   22  O   UNK     0       0.522   2.000  -2.894  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.988   1.839  -3.393  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.646  -0.307  -2.858  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.791  -1.036  -2.204  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.805  -0.722  -0.795  0.00  0.00           N+0
HETATM   27  H   UNK     0       0.368   5.557   2.169  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.053   5.613   0.545  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.069   4.283   1.023  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.574   1.459   3.698  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.705   2.948   3.796  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.610   0.096   3.983  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.848   3.793   4.395  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.828   3.393   4.021  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.250   3.378   5.699  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.280  -0.257   5.287  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.073   1.106   6.037  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.692  -0.004   4.656  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.362   1.530   3.897  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.318  -1.263   3.076  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.101  -0.839  -0.205  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.387  -0.391  -0.084  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.012  -1.757   0.844  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.092   1.978   0.510  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.825   1.599   0.560  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.019   2.307   1.965  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.618  -0.491  -3.936  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.683  -0.604  -2.429  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.750  -0.752  -2.652  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.673  -2.116  -2.335  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.198  -1.406  -0.138  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4   19    2                                                  
CONECT    4    3   15    5                                                  
CONECT    5    4    6   30   31                                             
CONECT    6    7    5   32                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   33   34   35                                             
CONECT    9    7   10   36   37                                             
CONECT   10    9   11   38   39                                             
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   41   42   43                                             
CONECT   14   12   44   45   46                                             
CONECT   15    4   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   26   18                                                  
CONECT   18   19   21   17                                                  
CONECT   19    3   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18   24   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   47   48                                             
CONECT   25   24   26   49   50                                             
CONECT   26   17   25   51                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    0.7447    4.9386    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    4.2028    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0132    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.9419    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.9334    3.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.1800    4.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6747    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    3.1373    4.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.7279    5.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.5590    4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.2214    2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.2008    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7526    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.5972    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.6726    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2745    1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.5369   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.6112   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    2.9388   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    3.9474   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4378   -2.6091 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5220    1.9996   -2.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.8395   -3.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.3070   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -1.0357   -2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.7219   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    5.5570    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    5.6126    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    4.2826    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.4587    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.9480    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.0958    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.7932    4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    3.3933    4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    3.3778    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.2571    5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1056    6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.0043    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5304    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2629    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.8394   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.3906   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.7574    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9777    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.5995    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    2.3067    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.4909   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -0.6044   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -0.7522   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.1162   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4055   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  6  7  2  0
  4 15  1  0
  7  9  1  0
  3 19  1  0
  9 10  1  0
 19 18  1  0
 10 11  1  0
 17 15  1  0
 11 12  2  3
 17 26  1  0
 12 13  1  0
 18 21  1  0
 15 16  2  0
 21 24  1  1
 19 20  2  0
 24 25  1  0
  3  2  1  0
 25 26  1  0
  2  1  1  0
 17 18  2  0
  7  8  1  0
  4  5  1  0
 12 14  1  0
 21 22  2  0
  5  6  1  0
 21 23  2  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₅S

Average Mass

379.4700 Da

Monoisotopic Mass

379.14534 Da

IUPAC Name

6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-1,2,3,4,5,8-hexahydro-1lambda6,4-benzothiazine-1,1,5,8-tetrone

Traditional Name

6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-3,4-dihydro-2H-1lambda6,4-benzothiazine-1,1,5,8-tetrone

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[S](=O)(=O)C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C19H25NO5S/c1-12(2)6-5-7-13(3)8-9-14-16(21)15-19(17(22)18(14)25-4)26(23,24)11-10-20-15/h6,8,20H,5,7,9-11H2,1-4H3/b13-8+

InChI Key

MTOMQQYCVUGPRP-MDWZMJQESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aplidium conicum	JEOL database	Aiello, A., et al, Eur. J. Org. Chem. 2005, 5024

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Benzothiazine
Bicyclic monoterpenoid
Monoterpenoid
Para-thiazine
Vinylogous ester
Vinylogous amide
Sulfone
Ketone
Secondary aliphatic amine
Azacycle
Secondary amine
Enamine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.79	ALOGPS
logP	1.77	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	18.26	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.03 m³·mol⁻¹	ChemAxon
Polarizability	38.24 Å³	ChemAxon
Number of Rings	2	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

9676572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11501770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Imperatore C, Della Sala G, Casertano M, Luciano P, Aiello A, Laurenzana I, Piccoli C, Menna M: In Vitro Antiproliferative Evaluation of Synthetic Meroterpenes Inspired by Marine Natural Products. Mar Drugs. 2019 Dec 5;17(12). pii: md17120684. doi: 10.3390/md17120684. [PubMed:31817358 ]
Aiello A, Fattorusso E, Luciano P, Menna M, Calzado MA, Munoz E, Bonadies F, Guiso M, Sanasi MF, Cocco G, Nicoletti R: Synthesis of structurally simplified analogues of aplidinone A, a pro-apoptotic marine thiazinoquinone. Bioorg Med Chem. 2010 Jan 15;18(2):719-27. doi: 10.1016/j.bmc.2009.11.063. Epub 2009 Dec 6. [PubMed:20031419 ]
Aiello, A., et al. (2005). Aiello, A., et al, Eur. J. Org. Chem. 2005, 5024. Eur. J. Org. Chem..

Showing NP-Card for aplidinone A (NP0028859)

MOL for NP0028859 (aplidinone A)

3D MOL for NP0028859 (aplidinone A)

3D SDF for NP0028859 (aplidinone A)

3D-SDF for NP0028859 (aplidinone A)

PDB for NP0028859 (aplidinone A)

3D PDB for NP0028859 (aplidinone A)

SMILES for NP0028859 (aplidinone A)

INCHI for NP0028859 (aplidinone A)

Structure for NP0028859 (aplidinone A)

3D Structure for NP0028859 (aplidinone A)