NP-MRD: Showing NP-Card for (2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane (NP0211411)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 09:41:01 UTC

Updated at

2022-09-05 09:41:01 UTC

NP-MRD ID

NP0211411

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane

Description

(?)-Schoberine belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. (2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane is found in Nitraria komarovii and Nitraria sibirica. Based on a literature review very few articles have been published on (?)-Schoberine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.1027    1.8947   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.4774   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.4927   -0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3598   -1.4174    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -2.6384    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.2701   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.8941    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.4721   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4351   -1.3594    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -0.8253   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    0.6237    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    1.4705   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.8981   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.5901    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.2507    0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6701    2.2899   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.0101   -0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7099    2.6052   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.1674    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.1383    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.4615   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.1991   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -1.7089    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -0.9555    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -3.2313   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -3.2707    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -2.8548    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -2.5685   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.6734   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.3703   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -1.3952    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -1.0499   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -1.4100    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.7561    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    0.9830   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    2.3627    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.9310   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    2.6958    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.4673    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.9934    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    3.2829    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.3746   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.3325   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 17  1  0
  9 10  1  0
  8 13  1  0
 17 15  1  0
 17  3  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  6
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 17 43  1  6
M  END


  Mrv1652309052211412D          

 17 20  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17  7  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0211411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCN2C[C@@H]3CCC[C@H]4CCCN([C@H]2C1)[C@@H]34

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1

> <INCHI_KEY>
ZUZDBCDZKDLXPJ-ZQDZILKHSA-N

> <FORMULA>
C15H26N2

> <MOLECULAR_WEIGHT>
234.387

> <EXACT_MASS>
234.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.473177326884546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

> <JCHEM_LOGP>
2.7800638693333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.864707157994284

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.39260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    1                                                       
CONECT   17   15    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆N₂

Average Mass

234.3870 Da

Monoisotopic Mass

234.20960 Da

IUPAC Name

(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

Traditional Name

(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

CAS Registry Number

Not Available

SMILES

C1CCN2C[C@@H]3CCC[C@H]4CCCN([C@H]2C1)[C@@H]34

InChI Identifier

InChI=1S/C15H26N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1

InChI Key

ZUZDBCDZKDLXPJ-ZQDZILKHSA-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
Nitraria komarovii	LOTUS Database	35616633
Nitraria sibirica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Quinolidine
Pyridopyrimidine
Pyrimidine
Pyridine
Piperidine
1,3-diazinane
Azacycle
Aminal
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.78	ChemAxon
pKa (Strongest Basic)	7.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	71.39 m³·mol⁻¹	ChemAxon
Polarizability	28.47 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5611574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bracket

METLIN ID

Not Available

PubChem Compound

7278936

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane (NP0211411)

MOL for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

3D MOL for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

3D SDF for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

3D-SDF for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

PDB for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

3D PDB for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

SMILES for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

INCHI for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

Structure for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)

3D Structure for NP0211411 ((2s,9s,13s,17r)-1,7-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane)