NP-MRD: Showing NP-Card for Daphnicyclidin F (NP0140801)

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Record Information

Version

2.0

Created at

2022-06-29 21:52:35 UTC

Updated at

2022-06-29 21:52:35 UTC

NP-MRD ID

NP0140801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daphnicyclidin F

Description

Daphnicyclidin F belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. Based on a literature review very few articles have been published on Daphnicyclidin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223522D          

 29 34  0  0  1  0            999 V2000
   -0.0663    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6364    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5090   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9549    1.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6865    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.5189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    3.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    4.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    3.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    4.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  1  0  0  0
 15 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
    4.7272   -3.2931    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -2.1172    0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -2.1517   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -3.2682   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.8942   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    0.2844    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    0.6422    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.9613    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    2.9130    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.5289    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.2622    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    0.6205   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -0.6708   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.7816   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -2.7159   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -1.8624   -1.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2181   -3.0114   -1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.6662   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    0.5800   -1.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9806    0.4573    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    1.3257    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    2.2892    0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6373    3.0861    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.6214    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    1.3541   -0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8344    2.1857   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -0.8607    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.8750    0.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7313   -3.2335    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -3.1541    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -4.0774   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.7103    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.1200    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.6749   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    2.4165    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.8701    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -3.8386   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -0.9025   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.5363   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    1.2834   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.7912    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.9136    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    2.9293   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    3.9800    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    2.5289    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    4.0181   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    4.4749    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    3.1426   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    1.6313   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.2546   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.1843    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -0.8336    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.6728    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -3.5175    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -3.0739    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -3.9982    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  6
 20 27  1  0
 27 28  1  0
 28 29  1  0
 13  5  1  0
 28 16  1  0
 11  6  1  0
 25 12  1  0
 24 10  1  0
 25 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  6
 21 41  1  0
 21 42  1  0
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  1
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END


  Mrv1652306292223522D          

 29 34  0  0  1  0            999 V2000
   -0.0663    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6364    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5090   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9549    1.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6865    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.5189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    3.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    3.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    4.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    3.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    4.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  1  0  0  0
 15 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2CCOC3=C2C2=C1C(=O)[C@]1(O)C[C@H]4N(C[C@@H](CC3)[C@@]24C)C[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO5/c1-11-9-24-10-12-4-5-14-16-13(6-7-29-14)17(21(26)28-3)18-19(16)22(12,2)15(24)8-23(11,27)20(18)25/h11-12,15,27H,4-10H2,1-3H3/t11-,12-,15-,22-,23+/m1/s1

> <INCHI_KEY>
CBULSUOPAXBENF-VBIFSVJFSA-N

> <FORMULA>
C23H27NO5

> <MOLECULAR_WEIGHT>
397.471

> <EXACT_MASS>
397.188922973

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.124   4.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.223   3.763   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.188   2.102   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.578   1.239   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.616  -0.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.178   0.412   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.550  -0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.026   0.094   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.559   1.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.707   2.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.422   4.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.255   5.364   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.795   4.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.150   3.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.115   1.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.649   2.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.148   3.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.654   4.702   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.213   5.355   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.197   6.895   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.931   6.062   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.567   1.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.512   6.882   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.325   7.864   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.955   7.419   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.212   8.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.008   4.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.849   2.994   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.126   1.625   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14    6   16   22                                             
CONECT   16   15    4   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2   19   21                                             
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   15                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   11   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    9                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇NO₅

Average Mass

397.4710 Da

Monoisotopic Mass

397.18892 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2CCOC3=C2C2=C1C(=O)[C@]1(O)C[C@H]4N(C[C@@H](CC3)[C@@]24C)C[C@H]1C

InChI Identifier

InChI=1S/C23H27NO5/c1-11-9-24-10-12-4-5-14-16-13(6-7-29-14)17(21(26)28-3)18-19(16)22(12,2)15(24)8-23(11,27)20(18)25/h11-12,15,27H,4-10H2,1-3H3/t11-,12-,15-,22-,23+/m1/s1

InChI Key

CBULSUOPAXBENF-VBIFSVJFSA-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

Description

Belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Azulenes

Alternative Parents

Substituents

Azulene
Indolizidine
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Alcohol
Organic nitrogen compound
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

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

9906760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11732045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Daphnicyclidin F (NP0140801)

MOL for NP0140801 (Daphnicyclidin F)

3D MOL for NP0140801 (Daphnicyclidin F)

3D SDF for NP0140801 (Daphnicyclidin F)

3D-SDF for NP0140801 (Daphnicyclidin F)

PDB for NP0140801 (Daphnicyclidin F)

3D PDB for NP0140801 (Daphnicyclidin F)

SMILES for NP0140801 (Daphnicyclidin F)

INCHI for NP0140801 (Daphnicyclidin F)

Structure for NP0140801 (Daphnicyclidin F)

3D Structure for NP0140801 (Daphnicyclidin F)