NP-MRD: Showing NP-Card for 1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one (NP0246269)

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Record Information

Version

2.0

Created at

2022-09-07 07:40:50 UTC

Updated at

2022-09-07 07:40:50 UTC

NP-MRD ID

NP0246269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one

Description

1-[(1R,12S,22R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]Tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. 1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one is found in Roemeria refracta. Based on a literature review very few articles have been published on 1-[(1R,12S,22R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]Tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209402D          

 28 33  0  0  1  0            999 V2000
    1.0037    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4804   -0.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3360   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -0.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  6 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 14 24  1  6  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END

     RDKit          3D

 49 54  0  0  0  0  0  0  0  0999 V2000
    1.0730    3.3725    2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    3.0529    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    3.0155    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    2.7917    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.5351   -0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5987    0.3358    0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8177   -0.0442    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.0125    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.3236    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.6821    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -0.7159   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.3978   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.5145   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.0653   -1.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3930   -0.8782   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.8757   -1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -2.7535   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.6369    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.6348    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.7704    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -3.6317    0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -4.1365   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -3.8324   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.3688   -1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    2.3854   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -0.9567    0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -1.1903    2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.3843    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    4.4369    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    3.1720    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    2.7652    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.7697    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    3.6641   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    1.4853   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.5394    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.2682    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.9847   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    0.1971   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -1.5494   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.1352   -3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.9877   -2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -1.5224    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -3.5949   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -5.2240   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    3.1003   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    1.9208   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    2.9027   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -2.2520    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952   -0.7928    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 18 19  1  0
 19 20  2  0
 14 24  1  0
 20 15  1  0
 20  6  1  0
 12  7  1  0
 23 17  1  0
 28  9  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
  5 34  1  6
  4 32  1  0
  4 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 35  1  1
  8 36  1  0
 27 48  1  0
 27 49  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 16 41  1  0
 22 43  1  0
 22 44  1  0
 19 42  1  0
M  END


  Mrv1652309072209402D          

 28 33  0  0  1  0            999 V2000
    1.0037    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4804   -0.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3360   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -0.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  6 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 14 24  1  6  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H](CC(C)=O)[C@@H]2C3=CC4=C(OCO4)C=C3C[C@H]1C1=CC3=C(OCO3)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO5/c1-11(24)3-17-22-13-6-19-18(25-9-26-19)5-12(13)4-16(23(17)2)14-7-20-21(8-15(14)22)28-10-27-20/h5-8,16-17,22H,3-4,9-10H2,1-2H3/t16-,17+,22+/m0/s1

> <INCHI_KEY>
CMUQAUOCEDUGKN-GSHUGGBRSA-N

> <FORMULA>
C22H21NO5

> <MOLECULAR_WEIGHT>
379.412

> <EXACT_MASS>
379.14197278

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.250452651115275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,12S,22R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one

> <JCHEM_LOGP>
2.9038190373333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99893821576636

> <JCHEM_PKA_STRONGEST_BASIC>
7.407400333902479

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
100.9958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,12S,22R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.874   0.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.431   0.419   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.757   1.399   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.177  -1.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.365  -2.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.763  -1.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.140  -2.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.286  -1.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.750  -1.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.068  -3.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.922  -4.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.458  -3.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.479  -4.819   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.939  -4.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.494  -3.743   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.015  -4.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.097  -3.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.270  -1.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.749  -1.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.861  -2.247   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.039  -0.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.215  -1.795   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.632  -3.220   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.998  -3.575   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.508  -3.893   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.599  -3.242   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.228  -1.836   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.084  -0.804   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15    6                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   14    5   25                                                  
CONECT   25   24                                                            
CONECT   26   10   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    9                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁NO₅

Average Mass

379.4120 Da

Monoisotopic Mass

379.14197 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1[C@H](CC(C)=O)[C@@H]2C3=CC4=C(OCO4)C=C3C[C@H]1C1=CC3=C(OCO3)C=C21

InChI Identifier

InChI=1S/C22H21NO5/c1-11(24)3-17-22-13-6-19-18(25-9-26-19)5-12(13)4-16(23(17)2)14-7-20-21(8-15(14)22)28-10-27-20/h5-8,16-17,22H,3-4,9-10H2,1-2H3/t16-,17+,22+/m0/s1

InChI Key

CMUQAUOCEDUGKN-GSHUGGBRSA-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
Roemeria refracta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Benzazepine
Tetrahydroisoquinoline
Benzodioxole
Azepine
Aralkylamine
Beta-aminoketone
Ketone
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Acetal
Organoheterocyclic compound
Azacycle
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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

162907956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one (NP0246269)

MOL for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

3D MOL for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

3D SDF for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

3D-SDF for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

PDB for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

3D PDB for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

SMILES for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

INCHI for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

Structure for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)

3D Structure for NP0246269 (1-[(1r,12s,22r)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.0²,¹⁰.0⁴,⁸.0¹³,²¹.0¹⁵,¹⁹]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl]propan-2-one)