NP-MRD: Showing NP-Card for 2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+ (NP0031733)

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Record Information

Version

2.0

Created at

2021-06-19 22:44:02 UTC

Updated at

2021-06-30 00:00:30 UTC

NP-MRD ID

NP0031733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+

Provided By

JEOL Database JEOL Logo

Description

2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+ is found in Cynanchum komarovii. 2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+ was first documented in 2001 (An, T. -Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100443D          

 53 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100443D          

 53 56  0  0  0  0            999 V2000
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    1.5655   -5.0327    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -5.4207    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -2.0532   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.6194   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.3668   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.3052   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -3.0251   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.0855   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0412   -4.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.0219   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.7473   -3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.5070   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.0922   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0  0  0  0
 21 20  1  0  0  0  0
 21 25  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17  3  2  0  0  0  0
  5  6  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 18 19  1  0  0  0  0
 14 13  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 15 16  2  0  0  0  0
  9 10  1  0  0  0  0
 14 20  1  0  0  0  0
 10 11  1  0  0  0  0
 13 26  1  0  0  0  0
 10 12  2  0  0  0  0
  6 31  1  0  0  0  0
 16 39  1  0  0  0  0
  4 30  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  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 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C([H])=C(C3=C(C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])C([H])([H])C1([H])[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h9-10,12,17H,4-8,11,13H2,1-3H3/t17-/m1/s1

> <INCHI_KEY>
FMOOLBLKBMPLJD-QGZVFWFLSA-N

> <FORMULA>
C22H27NO3

> <MOLECULAR_WEIGHT>
353.462

> <EXACT_MASS>
353.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.00815455549784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(16R)-4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl]butan-2-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.506172328333335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.456262244398868

> <JCHEM_PKA_STRONGEST_BASIC>
8.084019651831058

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
103.95779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(16R)-4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl]butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.6485   -1.0057    5.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -1.9192    4.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.5987    3.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.4402    3.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.1800    2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    0.9847    2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    1.2817    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    2.5426    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    2.2889    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.9806    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.6658    3.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    2.7728    4.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.3899    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -0.7785    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.0871    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.2605    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.5215    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -3.6407    2.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -4.6068    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.7334   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -1.0956   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.0776   -3.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.3723   -4.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -0.1403   -3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.4530   -1.9095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.7123   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.0364    5.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.8963    6.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -1.4159    6.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.2846    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    1.6797    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.9785    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    3.3018    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    3.1800    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.4684    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    0.5597    4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    0.6346    3.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.1556    3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -2.9816    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -4.1843    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -5.0327    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -5.4207    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -2.0532   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.6194   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.3668   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.3052   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -3.0251   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.0855   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.0412   -4.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.0219   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.7473   -3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.5070   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.0922   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 21 20  1  0
 21 25  1  0
  7 13  1  0
 16 17  1  0
 14 15  1  0
 17  3  2  0
  5  6  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
  3  4  1  0
 17 18  1  0
  4  5  2  0
 18 19  1  0
 14 13  2  0
  3  2  1  0
  2  1  1  0
  5 15  1  0
  7  8  1  0
  6  7  2  0
  8  9  1  0
 15 16  2  0
  9 10  1  0
 14 20  1  0
 10 11  1  0
 13 26  1  0
 10 12  2  0
  6 31  1  0
 16 39  1  0
  4 30  1  0
 26 52  1  0
 26 53  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 24 50  1  0
 24 51  1  0
 23 48  1  0
 23 49  1  0
 22 46  1  0
 22 47  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.648  -1.006   5.766  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.602  -1.919   4.680  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.804  -1.599   3.610  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.030  -0.440   3.517  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.235  -0.180   2.387  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.541   0.985   2.336  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.373   1.282   1.245  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.213   2.543   1.320  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.595   2.289   1.918  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.516   1.981   3.398  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.089   0.666   3.856  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.010   2.773   4.194  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.421   0.390   0.153  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.604  -0.779   0.173  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.207  -1.087   1.308  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.993  -2.260   1.426  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.784  -2.522   2.554  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.563  -3.641   2.717  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.564  -4.607   1.677  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.649  -1.733  -1.017  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.266  -1.096  -2.257  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.700  -2.078  -3.335  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.863  -1.372  -4.035  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.167  -0.140  -3.185  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.532  -0.453  -1.910  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.281   0.712  -1.067  0.00  0.00           C+0
HETATM   27  H   UNK     0       3.049  -0.036   5.451  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.664  -0.896   6.234  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.329  -1.416   6.519  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.025   0.285   4.325  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.511   1.680   3.177  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.317   2.978   0.320  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.676   3.302   1.904  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.223   3.180   1.807  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.108   1.468   1.405  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.951   0.560   4.936  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.158   0.635   3.631  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.573  -0.156   3.353  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.972  -2.982   0.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.955  -4.184   0.745  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.565  -5.033   1.532  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.231  -5.421   1.977  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.366  -2.053  -1.283  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.220  -2.619  -0.713  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.566  -0.367  -2.693  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.887  -2.305  -4.032  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.050  -3.025  -2.907  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.596  -1.085  -5.058  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.730  -2.041  -4.088  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.244   0.022  -3.079  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.727   0.747  -3.657  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.773   1.507  -1.630  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.253   1.092  -0.740  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   17    4    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    6    4   15                                                  
CONECT    6    5    7   31                                                  
CONECT    7   13    8    6                                                  
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   36   37   38                                             
CONECT   12   10                                                            
CONECT   13    7   14   26                                                  
CONECT   14   15   13   20                                                  
CONECT   15   14    5   16                                                  
CONECT   16   17   15   39                                                  
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   40   41   42                                             
CONECT   20   21   14   43   44                                             
CONECT   21   20   25   22   45                                             
CONECT   22   23   21   46   47                                             
CONECT   23   24   22   48   49                                             
CONECT   24   25   23   50   51                                             
CONECT   25   26   21   24                                                  
CONECT   26   25   13   52   53                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇NO₃

Average Mass

353.4620 Da

Monoisotopic Mass

353.19909 Da

IUPAC Name

4-[(16R)-4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl]butan-2-one

Traditional Name

4-[(16R)-4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl]butan-2-one

CAS Registry Number

Not Available

SMILES

[H]C1=C2C([H])=C(C3=C(C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])C([H])([H])C1([H])[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h9-10,12,17H,4-8,11,13H2,1-3H3/t17-/m1/s1

InChI Key

FMOOLBLKBMPLJD-QGZVFWFLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vincetoxicum mongolicum	JEOL database	An, T. -Y., et al, Phytochemistry 58, 1267 (2001)

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
logP	3.74	ALOGPS
logP	3.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	8.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.96 m³·mol⁻¹	ChemAxon
Polarizability	41.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

An, T. -Y., et al. (2001). An, T. -Y., et al, Phytochemistry 58, 1267 (2001) . Phytochem..

Showing NP-Card for 2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+ (NP0031733)

MOL for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

3D MOL for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

3D SDF for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

3D-SDF for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

PDB for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

3D PDB for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

SMILES for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

INCHI for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

Structure for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)

3D Structure for NP0031733 (2,3-dimethoxy-6-(3-oxo-butyl)-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1+)