NP-MRD: Showing NP-Card for N,O-diacetylnoroliveroline (NP0028049)

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Record Information

Version

2.0

Created at

2021-06-19 20:02:35 UTC

Updated at

2021-06-29 23:54:35 UTC

NP-MRD ID

NP0028049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N,O-diacetylnoroliveroline

Provided By

JEOL Database JEOL Logo

Description

N,O-diacetylnoroliveroline is found in Lysichiton camtschatcense. N,O-diacetylnoroliveroline was first documented in 2005 (PMID: 15787452). Based on a literature review very few articles have been published on N,O-diacetylnoroliveroline.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122023D          

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     RDKit          3D

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  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])C1=C3OC([H])([H])OC3=C([H])C3=C1[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO5/c1-11(23)22-8-7-13-9-16-21(26-10-25-16)18-14-5-3-4-6-15(14)20(27-12(2)24)19(22)17(13)18/h3-6,9,19-20H,7-8,10H2,1-2H3/t19-,20-/m0/s1

> <INCHI_KEY>
RECDUZGPRIBATN-PMACEKPBSA-N

> <FORMULA>
C21H19NO5

> <MOLECULAR_WEIGHT>
365.385

> <EXACT_MASS>
365.126322716

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34481436879266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S,13S)-11-acetyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14,16,18-hexaen-13-yl acetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.073669096333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.587636184093602

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
96.4234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S,13S)-11-acetyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14,16,18-hexaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    0.6285    5.6747    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    4.5504    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.4225    3.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    3.7180    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    2.5717    1.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3806    2.2245    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    3.1953   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    2.8653   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    1.5654   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946    0.5991   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.9052    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.0808    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -1.1995    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.0366    2.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -1.8115    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -0.6888    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.1455    2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3314    1.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7050    1.5586    2.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.0718    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    2.2646    3.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    2.3787    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    1.1562    4.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.3474    4.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -3.0632    3.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -2.7860    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.6071    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    6.2646    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    5.2778    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    6.3231    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    2.8110    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    4.2154   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.6194   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.2975   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -0.4062   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -2.4748    4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.0610    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3081    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    2.6612    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    2.9829    3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.7200    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.4014    4.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.9018    3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -0.6426    5.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898   -2.6554    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -3.6439    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0
 10  9  1  0
 23 24  1  0
  9  8  2  0
 18 17  1  0
  8  7  1  0
  7  6  2  0
 13 14  1  0
 16 17  2  0
 13 12  2  0
 16 15  1  0
 18  5  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
 17 12  1  0
 19 20  1  0
 12 11  1  0
 20 22  2  0
  6  5  1  0
 20 21  1  0
 15 14  2  0
  5  4  1  0
 16 24  1  0
  4  2  1  0
  6 11  1  0
  2  1  1  0
 18 19  1  0
  2  3  2  0
 11 10  2  0
 18 37  1  6
 15 36  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
  5 31  1  1
 10 35  1  0
  9 34  1  0
  8 33  1  0
  7 32  1  0
 26 45  1  0
 26 46  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
  1 28  1  0
  1 29  1  0
  1 30  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       0.629   5.675   1.454  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.153   4.550   2.062  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.354   4.423   3.262  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.598   3.718   1.087  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.353   2.572   1.525  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.381   2.224   0.440  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.818   3.195  -0.480  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.723   2.865  -1.485  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.201   1.565  -1.581  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.795   0.599  -0.657  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.903   0.905   0.386  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.500  -0.081   1.420  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.245  -1.200   1.791  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.858  -2.037   2.818  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.726  -1.812   3.568  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.954  -0.689   3.260  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.310   0.146   2.164  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.428   1.331   1.747  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.705   1.559   2.671  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.889   2.072   2.166  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.035   2.265   3.126  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.028   2.379   0.981  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.499   1.156   4.059  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.242  -0.347   4.112  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.727  -3.063   3.028  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.720  -2.786   2.027  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.433  -1.607   1.255  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.020   6.265   0.801  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.480   5.278   0.895  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.008   6.323   2.249  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.918   2.811   2.437  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.445   4.215  -0.431  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.044   3.619  -2.199  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.896   1.298  -2.373  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.189  -0.406  -0.777  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.471  -2.475   4.388  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.022   1.061   0.781  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.321   1.308   3.571  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.899   2.661   2.585  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.758   2.983   3.902  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.359   1.720   4.446  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.354   1.401   4.691  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.111  -0.902   3.739  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.065  -0.643   5.152  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.690  -2.655   2.520  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.785  -3.644   1.348  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   18    6    4   31                                             
CONECT    6    7    5   11                                                  
CONECT    7    8    6   32                                                  
CONECT    8    9    7   33                                                  
CONECT    9   10    8   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   12    6   10                                                  
CONECT   12   13   17   11                                                  
CONECT   13   14   12   27                                                  
CONECT   14   13   25   15                                                  
CONECT   15   16   14   36                                                  
CONECT   16   17   15   24                                                  
CONECT   17   18   16   12                                                  
CONECT   18   17    5   19   37                                             
CONECT   19   23   20   18                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   38   39   40                                             
CONECT   22   20                                                            
CONECT   23   19   24   41   42                                             
CONECT   24   23   16   43   44                                             
CONECT   25   14   26                                                       
CONECT   26   25   27   45   46                                             
CONECT   27   26   13                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   15                                                            
CONECT   37   18                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    0.6285    5.6747    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    4.5504    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.4225    3.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    3.7180    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    2.5717    1.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3806    2.2245    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    3.1953   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    2.8653   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    1.5654   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946    0.5991   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.9052    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.0808    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -1.1995    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.0366    2.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -1.8115    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -0.6888    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.1455    2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3314    1.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7050    1.5586    2.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.0718    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    2.2646    3.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    2.3787    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    1.1562    4.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.3474    4.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -3.0632    3.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -2.7860    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.6071    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    6.2646    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    5.2778    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    6.3231    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    2.8110    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    4.2154   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.6194   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.2975   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -0.4062   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -2.4748    4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.0610    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.3081    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    2.6612    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    2.9829    3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.7200    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.4014    4.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.9018    3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -0.6426    5.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898   -2.6554    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -3.6439    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0
 10  9  1  0
 23 24  1  0
  9  8  2  0
 18 17  1  0
  8  7  1  0
  7  6  2  0
 13 14  1  0
 16 17  2  0
 13 12  2  0
 16 15  1  0
 18  5  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
 17 12  1  0
 19 20  1  0
 12 11  1  0
 20 22  2  0
  6  5  1  0
 20 21  1  0
 15 14  2  0
  5  4  1  0
 16 24  1  0
  4  2  1  0
  6 11  1  0
  2  1  1  0
 18 19  1  0
  2  3  2  0
 11 10  2  0
 18 37  1  6
 15 36  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
  5 31  1  1
 10 35  1  0
  9 34  1  0
  8 33  1  0
  7 32  1  0
 26 45  1  0
 26 46  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₁₉NO₅

Average Mass

365.3850 Da

Monoisotopic Mass

365.12632 Da

IUPAC Name

(12S,13S)-11-acetyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14,16,18-hexaen-13-yl acetate

Traditional Name

(12S,13S)-11-acetyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14,16,18-hexaen-13-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C2C(=C1[H])C1=C3OC([H])([H])OC3=C([H])C3=C1[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C21H19NO5/c1-11(23)22-8-7-13-9-16-21(26-10-25-16)18-14-5-3-4-6-15(14)20(27-12(2)24)19(22)17(13)18/h3-6,9,19-20H,7-8,10H2,1-2H3/t19-,20-/m0/s1

InChI Key

RECDUZGPRIBATN-PMACEKPBSA-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
Lysichiton camtschatcensis	JEOL database	Takatsu, H., et al, J. Nat. Prod. 68, 427 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Naphthalene
Quinoline
Tetrahydroisoquinoline
Benzodioxole
Benzenoid
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Carboxylic acid ester
Azacycle
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
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
logP	2.42	ALOGPS
logP	2.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.42 m³·mol⁻¹	ChemAxon
Polarizability	38.34 Å³	ChemAxon
Number of Rings	5	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

24699788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takatsu H, Yamadaya T, Furihata K, Ogata M, Endo T, Kojima K, Urano S: Acetylated aporphine alkaloids from Lysichiton camtschatcense. J Nat Prod. 2005 Mar;68(3):430-1. doi: 10.1021/np0401213. [PubMed:15787452 ]
Takatsu, H., et al. (2005). Takatsu, H., et al, J. Nat. Prod. 68, 427 (2005). J. Nat. Prod..

Showing NP-Card for N,O-diacetylnoroliveroline (NP0028049)

MOL for NP0028049 (N,O-diacetylnoroliveroline)

3D MOL for NP0028049 (N,O-diacetylnoroliveroline)

3D SDF for NP0028049 (N,O-diacetylnoroliveroline)

3D-SDF for NP0028049 (N,O-diacetylnoroliveroline)

PDB for NP0028049 (N,O-diacetylnoroliveroline)

3D PDB for NP0028049 (N,O-diacetylnoroliveroline)

SMILES for NP0028049 (N,O-diacetylnoroliveroline)

INCHI for NP0028049 (N,O-diacetylnoroliveroline)

Structure for NP0028049 (N,O-diacetylnoroliveroline)

3D Structure for NP0028049 (N,O-diacetylnoroliveroline)