NP-MRD: Showing NP-Card for 3,6-Ditigloyloxynortropane (NP0138016)

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Record Information

Version

1.0

Created at

2022-05-31 16:43:16 UTC

Updated at

2022-05-31 16:43:17 UTC

NP-MRD ID

NP0138016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-Ditigloyloxynortropane

Description

3,6-Ditigloyloxynortropane belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. Based on a literature review very few articles have been published on 3,6-Ditigloyloxynortropane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    7.7149    0.2753   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    0.9034   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    0.2560   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -1.1501    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    0.9298   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.1234   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    0.3178    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    0.8992    0.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6194    0.2113   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    0.6415   -0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679    1.7938    0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    1.2122    1.6665 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0727    1.0309    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.1395    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.4194    0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8776   -0.1670    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.1606   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -2.2615   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -0.8934   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    0.3959    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -1.8237   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3813   -1.5762   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580    0.9631   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689   -0.6488   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9858   -0.0108   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705    1.9411   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.5556    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -1.2373    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972   -1.7632   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    1.9573   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.5466   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.8686   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.8176   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    2.0548    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.8454    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.1650    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.9260    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.8912    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.1624    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -1.4126    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    1.1618    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.7999   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    0.2381    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -2.7487   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5430   -0.6824   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8403   -1.3483   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8216   -2.4857   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 21 19  2  0
 19 20  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 10 15  1  0
 11 12  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 15 40  1  6
 14 38  1  0
 14 39  1  0
 12 35  1  1
 13 36  1  0
 13 37  1  0
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  2 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652305312218432D          

 24 25  0  0  0  0            999 V2000
   -1.3889    2.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -2.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\C)C(=O)OC1CC2CC(CC1N2)OC(=O)C(\C)=C(/[H])C

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-5-10(3)16(19)21-13-7-12-8-15(14(9-13)18-12)22-17(20)11(4)6-2/h5-6,12-15,18H,7-9H2,1-4H3/b10-5+,11-6+

> <INCHI_KEY>
KNKLFOLFJCUPIN-YOYBCKCWSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.39

> <EXACT_MASS>
307.178358289

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.035041343885325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.9286895840000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.848510827049987

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
84.2766

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -2.593   3.794   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -3.865   2.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.253   3.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.750   1.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.022   0.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.362   0.723   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.247  -0.813   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.090   1.591   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.297   0.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.297  -0.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.501  -1.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.003  -1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.671   0.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.003   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.501   1.883   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.934   0.152   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       5.211   0.152   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.981  -1.181   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.211  -2.515   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.521  -1.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.291   0.152   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.291  -2.515   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       7.521  -3.849   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       9.831  -2.515   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   11                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₅NO₄

Average Mass

307.3900 Da

Monoisotopic Mass

307.17836 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

359723-70-9

SMILES

[H]\C(C)=C(\C)C(=O)OC1CC2CC(CC1N2)OC(=O)C(\C)=C(/[H])C

InChI Identifier

InChI=1S/C17H25NO4/c1-5-10(3)16(19)21-13-7-12-8-15(14(9-13)18-12)22-17(20)11(4)6-2/h5-6,12-15,18H,7-9H2,1-4H3/b10-5+,11-6+

InChI Key

KNKLFOLFJCUPIN-YOYBCKCWSA-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 tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Fatty acid ester
Dicarboxylic acid or derivatives
Piperidine
Fatty acyl
Pyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Amine
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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

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

107562208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134715036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,6-Ditigloyloxynortropane (NP0138016)

MOL for NP0138016 (3,6-Ditigloyloxynortropane)

3D MOL for NP0138016 (3,6-Ditigloyloxynortropane)

3D SDF for NP0138016 (3,6-Ditigloyloxynortropane)

3D-SDF for NP0138016 (3,6-Ditigloyloxynortropane)

PDB for NP0138016 (3,6-Ditigloyloxynortropane)

3D PDB for NP0138016 (3,6-Ditigloyloxynortropane)

SMILES for NP0138016 (3,6-Ditigloyloxynortropane)

INCHI for NP0138016 (3,6-Ditigloyloxynortropane)

Structure for NP0138016 (3,6-Ditigloyloxynortropane)

3D Structure for NP0138016 (3,6-Ditigloyloxynortropane)