NP-MRD: Showing NP-Card for 3alpha,6beta-Ditigloyloxytropan-7beta-ol (NP0138012)

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Record Information

Version

2.0

Created at

2022-05-31 16:43:06 UTC

Updated at

2022-05-31 16:43:06 UTC

NP-MRD ID

NP0138012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,6beta-Ditigloyloxytropan-7beta-ol

Description

3Alpha,6beta-Ditigloyloxytropan-7beta-ol, also known as 3α,6β-ditigloyloxytropan-7β-ol, 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 3alpha,6beta-Ditigloyloxytropan-7beta-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218432D          

 31 32  0  0  1  0            999 V2000
   -0.9283   -2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6985    0.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.5144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1040   -0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2462    1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0924    1.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    3.2704    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
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 14 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    7.6600    1.4997   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    0.6665   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.9687   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209    2.1613    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.1274   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.9004   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    0.3913    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -0.3958    0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3630   -1.0169    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -1.9288    1.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0612   -1.2513    1.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0786   -2.1605    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2706    0.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7809   -0.2859    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.8220    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    1.8462    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    0.7762    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -0.4565   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    1.8271    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    1.8424   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.6201   -0.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6524    0.3326   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.9662   -0.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -2.9879   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977    0.8440   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    1.8629    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    2.3169   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795   -0.2233   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    1.9202    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    2.9039    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    2.7032    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -1.2410   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.6759    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.2185    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -2.9380    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -0.7794    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -2.5965    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.7497    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.1176    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -0.2454   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.0317   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    2.7128    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953    2.3990   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6451    0.8335   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.3854    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.5489   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    0.6252   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.2692    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.6334   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -3.4847   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -3.8121    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 21  1  0
 21 22  1  0
 22  8  1  0
  8  9  1  0
  9 10  1  0
 10 23  1  0
 23 24  1  0
 10 11  1  0
 11 12  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
 11 13  1  0
 23 21  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 13 38  1  1
 21 46  1  6
 22 47  1  0
 22 48  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  1
 24 49  1  0
 24 50  1  0
 24 51  1  0
 11 36  1  1
 12 37  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  2 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1652305312218432D          

 31 32  0  0  1  0            999 V2000
   -0.9283   -2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6985    0.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.5144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1040   -0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2462    1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0924    1.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    3.2704    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
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 14 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\C)C(=O)O[C@]1([H])[C@@]2([H])C[C@]([H])(C[C@]([H])(N2C)[C@]1([H])O)OC(=O)C(\C)=C(/[H])C

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1

> <INCHI_KEY>
FRQMNJFBOJQRAQ-KCRLEBACSA-N

> <FORMULA>
C18H27NO5

> <MOLECULAR_WEIGHT>
337.416

> <EXACT_MASS>
337.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68184205146107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5R,6R,7S)-7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.6214428403333345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.525483597572258

> <JCHEM_PKA_STRONGEST_BASIC>
7.705146347237292

> <JCHEM_POLAR_SURFACE_AREA>
76.07

> <JCHEM_REFRACTIVITY>
90.6684

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,6R,7S)-7-hydroxy-8-methyl-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      -1.733  -5.275   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.345  -4.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.927  -5.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.230  -3.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.157  -2.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.503  -2.204   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.890  -2.872   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.387  -0.668   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.304   0.819   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       1.204  -0.960   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -0.194  -1.606   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       2.705  -0.617   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.374   0.770   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.193   2.074   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       2.705   2.157   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.204   2.500   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       0.861   4.002   0.000  0.00  0.00           H+0
HETATM   19  N   UNK     0       1.637   0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.101   1.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.172   3.070   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -1.387   2.208   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.914   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.684   2.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.224   2.104   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.914   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.374   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.684   4.771   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.224   4.771   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       4.914   6.105   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   11   21                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19                                                            
CONECT   21   17    9   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
3a,6b-Ditigloyloxytropan-7b-ol	Generator
3Α,6β-ditigloyloxytropan-7β-ol	Generator

Chemical Formula

C₁₈H₂₇NO₅

Average Mass

337.4160 Da

Monoisotopic Mass

337.18892 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

7159-86-6

SMILES

[H]\C(C)=C(\C)C(=O)O[C@]1([H])[C@@]2([H])C[C@]([H])(C[C@]([H])(N2C)[C@]1([H])O)OC(=O)C(\C)=C(/[H])C

InChI Identifier

InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1

InChI Key

FRQMNJFBOJQRAQ-KCRLEBACSA-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
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Alcohol
Carbonyl group
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

57256938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101656891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3alpha,6beta-Ditigloyloxytropan-7beta-ol (NP0138012)

MOL for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

3D MOL for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

3D SDF for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

3D-SDF for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

PDB for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

3D PDB for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

SMILES for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

INCHI for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

Structure for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)

3D Structure for NP0138012 (3alpha,6beta-Ditigloyloxytropan-7beta-ol)