NP-MRD: Showing NP-Card for 1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol (NP0325213)

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Record Information

Version

2.0

Created at

2022-09-12 05:47:54 UTC

Updated at

2022-09-12 05:47:54 UTC

NP-MRD ID

NP0325213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol

Description

Curvulamine belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. 1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol was first documented in 2020 (PMID: 31899626). Based on a literature review a small amount of articles have been published on Curvulamine (PMID: 35786918) (PMID: 33570388) (PMID: 31882449) (PMID: 31301009).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207472D          

 24 28  0  0  0  0            999 V2000
    0.8397    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    2.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    1.6858    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.2302   -0.7698    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.3437    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.0436    2.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.3578    2.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.1647    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.2626    0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.5787   -0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1924    0.2538   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.3106   -1.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1744    1.0690   -1.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    1.4795   -0.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3344    2.8212    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0585    3.0843    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    3.7318   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.7002   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.9136   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.5648   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -1.3660   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -2.6647   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -2.6331   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -3.7720   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.3262   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.8748   -0.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6150    0.3331    0.8769 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0269   -0.1760    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.6036   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.8612    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    0.0967    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    0.7029    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.6466   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    1.0546   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.7549   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.3605   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.7705   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    3.0909    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1519    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    2.4967    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    4.1543    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    3.7086   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.6851   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    1.3480   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -1.0059   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -3.5624   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -3.7201    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -3.8351   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -4.7237   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.7540    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.2897    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 14  1  0
 12 11  1  0
 11 10  1  6
 10  9  1  0
  9 23  1  0
 23 24  1  0
 24  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 24 11  1  0
  6  5  1  0
 17 22  1  0
 15 11  1  0
  7  9  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 12 35  1  1
 14 39  1  0
  9 34  1  6
 23 47  1  1
 24 48  1  1
  4 29  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  7 30  1  6
  8 31  1  0
  8 32  1  0
  8 33  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 19 43  1  0
 18 42  1  0
 16 41  1  0
 15 40  1  0
M  END


  Mrv1652309122207472D          

 24 28  0  0  0  0            999 V2000
    0.8397    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    2.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    1.6858    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C12OC3C(C1C1=CC=C(C)N1C3C)N1C(C)=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-11-6-8-16-17-18-19(13(3)21(11)16)24-20(17,14(4)23)10-9-15-7-5-12(2)22(15)18/h5-10,13-14,17-19,23H,1-4H3

> <INCHI_KEY>
BSVQXNGNGAHVTN-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.424

> <EXACT_MASS>
324.183778021

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.34198855638131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0^{2,12}.0^{3,7}.0^{14,18}]octadeca-4,6,8,15,17-pentaen-10-yl}ethan-1-ol

> <JCHEM_LOGP>
2.8149855686666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.166216843212958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.163496752778653

> <JCHEM_POLAR_SURFACE_AREA>
39.32

> <JCHEM_REFRACTIVITY>
94.60220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0^{2,12}.0^{3,7}.0^{14,18}]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.567   0.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.107   0.714   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.039  -0.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.493  -0.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.460   1.535   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.985   1.979   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.800   3.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.541   4.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.270   3.889   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.913   5.267   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.270   4.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.541   6.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.989   6.676   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.364   7.146   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.808   4.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.765   3.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.369   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.368   0.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.562  -0.468   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.065  -0.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.893  -1.107   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.945   1.427   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.476   2.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.508   3.147   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15   24                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17   23                                                  
CONECT   23   22    9   24                                                  
CONECT   24   23    5   11                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₂

Average Mass

324.4240 Da

Monoisotopic Mass

324.18378 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)C12OC3C(C1C1=CC=C(C)N1C3C)N1C(C)=CC=C1C=C2

InChI Identifier

InChI=1S/C20H24N2O2/c1-11-6-8-16-17-18-19(13(3)21(11)16)24-20(17,14(4)23)10-9-15-7-5-12(2)22(15)18/h5-10,13-14,17-19,23H,1-4H3

InChI Key

BSVQXNGNGAHVTN-UHFFFAOYSA-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 pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Pyrroloazepine
Azepine
Substituted pyrrole
Oxolane
Pyrrole
Heteroaromatic compound
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
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

101874073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qiu X, Pierce JG: Total Synthesis of Bipolamine I. J Am Chem Soc. 2022 Jul 20;144(28):12638-12641. doi: 10.1021/jacs.2c06015. Epub 2022 Jul 5. [PubMed:35786918 ]
Xuan J, Haelsig KT, Sheremet M, Machicao PA, Maimone TJ: Evolution of a Synthetic Strategy for Complex Polypyrrole Alkaloids: Total Syntheses of Curvulamine and Curindolizine. J Am Chem Soc. 2021 Feb 24;143(7):2970-2983. doi: 10.1021/jacs.0c13465. Epub 2021 Feb 11. [PubMed:33570388 ]
Haelsig KT, Xuan J, Maimone TJ: Total Synthesis of (-)-Curvulamine. J Am Chem Soc. 2020 Jan 22;142(3):1206-1210. doi: 10.1021/jacs.9b12546. Epub 2020 Jan 7. [PubMed:31899626 ]
Dai GZ, Han WB, Mei YN, Xu K, Jiao RH, Ge HM, Tan RX: Pyridoxal-5'-phosphate-dependent bifunctional enzyme catalyzed biosynthesis of indolizidine alkaloids in fungi. Proc Natl Acad Sci U S A. 2020 Jan 14;117(2):1174-1180. doi: 10.1073/pnas.1914777117. Epub 2019 Dec 27. [PubMed:31882449 ]
Wei XC, Liu CQ, Zhang RY, Zheng GF, An FL, Lu YH: Improvement of Curvulamine Production by Precursors Co-addition Strategy in Liquid Culture of Marine-Derived Fungus Curvularia sp. IFB-Z10. Appl Biochem Biotechnol. 2020 Jan;190(1):73-89. doi: 10.1007/s12010-019-03072-4. Epub 2019 Jul 13. [PubMed:31301009 ]
LOTUS database [Link]

Showing NP-Card for 1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol (NP0325213)

MOL for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

3D MOL for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

3D SDF for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

3D-SDF for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

PDB for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

3D PDB for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

SMILES for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

INCHI for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

Structure for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)

3D Structure for NP0325213 (1-{4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.0²,¹².0³,⁷.0¹⁴,¹⁸]octadeca-4,6,8,15,17-pentaen-10-yl}ethanol)