NP-MRD: Showing NP-Card for datumetine (NP0031252)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:23:21 UTC

Updated at

2021-06-29 23:59:43 UTC

NP-MRD ID

NP0031252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

datumetine

Provided By

JEOL Database JEOL Logo

Description

datumetine is found in Merremia dissecta. datumetine was first documented in 2005 (Jenett-Siems, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100233D          

 41 43  0  0  0  0            999 V2000
    7.0989    1.4137    4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.6324    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2351    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.6317    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.2737    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.5150    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1137    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.3916   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.3855    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.0606   -0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4197   -0.0966    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0395   -0.7750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0498   -1.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2985   -2.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4120    1.0919   -2.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1120    1.1489   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5153    1.2762   -1.4342 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7673    1.6672   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.1213    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.4767    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.3457    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.7852    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.9737    3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.4248    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.1960    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.9054   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.6858    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0461    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.1815   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.3351   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.9684   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.8155   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2272   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.8721   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.1386   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.0437   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.6440   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.9567   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.7805   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3260    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.9481    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  3  2  0  0  0  0
 15 16  1  0  0  0  0
  3 20  1  0  0  0  0
 16 10  1  0  0  0  0
 20 19  2  0  0  0  0
 12 13  1  0  0  0  0
 19  6  1  0  0  0  0
  6  5  2  0  0  0  0
 15 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 15 34  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  5 25  1  0  0  0  0
  4 24  1  0  0  0  0
 20 41  1  0  0  0  0
 19 40  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.0989    1.4137    4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.6324    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2351    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.6317    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.2737    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.5150    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1137    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.3916   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.3855    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.0606   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.0966    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0395   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0498   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2985   -2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.0919   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.1489   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    1.2762   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.6672   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.1213    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.4767    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.3457    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.7852    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.9737    3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.4248    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.1960    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.9054   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.6858    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0461    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.1815   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.3351   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.9684   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.8155   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2272   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.8721   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.1386   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.0437   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.6440   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.9567   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.7805   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3260    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.9481    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  9  1  0
 11 12  1  0
 12 17  1  0
  5  4  1  0
 17 15  1  0
  4  3  2  0
 15 16  1  0
  3 20  1  0
 16 10  1  0
 20 19  2  0
 12 13  1  0
 19  6  1  0
  6  5  2  0
 15 14  1  0
  6  7  1  0
 13 14  1  0
  7  8  2  0
  7  9  1  0
  3  2  1  0
 17 18  1  0
  2  1  1  0
 15 34  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 16 35  1  0
 16 36  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
  5 25  1  0
  4 24  1  0
 20 41  1  0
 19 40  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1652306202100233D          

 41 43  0  0  0  0            999 V2000
    7.0989    1.4137    4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.6324    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2351    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.6317    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.2737    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.5150    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1137    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.3916   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.3855    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.0606   -0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4197   -0.0966    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0395   -0.7750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0498   -1.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2985   -2.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4120    1.0919   -2.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1120    1.1489   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5153    1.2762   -1.4342 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7673    1.6672   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.1213    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.4767    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.3457    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.7852    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.9737    3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.4248    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.1960    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.9054   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.6858    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0461    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.1815   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.3351   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.9684   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.8155   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2272   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.8721   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.1386   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.0437   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.6440   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.9567   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.7805   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3260    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.9481    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  3  2  0  0  0  0
 15 16  1  0  0  0  0
  3 20  1  0  0  0  0
 16 10  1  0  0  0  0
 20 19  2  0  0  0  0
 12 13  1  0  0  0  0
 19  6  1  0  0  0  0
  6  5  2  0  0  0  0
 15 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 15 34  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  5 25  1  0  0  0  0
  4 24  1  0  0  0  0
 20 41  1  0  0  0  0
 19 40  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-17-12-5-6-13(17)10-15(9-12)20-16(18)11-3-7-14(19-2)8-4-11/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3/t12-,13+,15-

> <INCHI_KEY>
JOROTINCCHPFDK-AGGWBTHJSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.93155033015737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.3711892479999994

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.368371137286555

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
76.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.0989    1.4137    4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.6324    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2351    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.6317    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.2737    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.5150    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1137    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.3916   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.3855    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.0606   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.0966    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0395   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0498   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2985   -2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.0919   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.1489   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    1.2762   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.6672   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.1213    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.4767    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.3457    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.7852    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.9737    3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.4248    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.1960    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.9054   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.6858    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0461    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.1815   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.3351   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.9684   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.8155   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2272   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.8721   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.1386   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.0437   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.6440   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.9567   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.7805   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3260    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.9481    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  9  1  0
 11 12  1  0
 12 17  1  0
  5  4  1  0
 17 15  1  0
  4  3  2  0
 15 16  1  0
  3 20  1  0
 16 10  1  0
 20 19  2  0
 12 13  1  0
 19  6  1  0
  6  5  2  0
 15 14  1  0
  6  7  1  0
 13 14  1  0
  7  8  2  0
  7  9  1  0
  3  2  1  0
 17 18  1  0
  2  1  1  0
 15 34  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 16 35  1  0
 16 36  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
  5 25  1  0
  4 24  1  0
 20 41  1  0
 19 40  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       7.099   1.414   4.287  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.697   1.632   4.389  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.930   1.235   3.329  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.394   0.632   2.160  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.494   0.274   1.149  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.122   0.515   1.298  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.212   0.114   0.190  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.602  -0.392  -0.851  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.924   0.386   0.511  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.062   0.061  -0.488  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.420  -0.097   0.213  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.598  -0.040  -0.775  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.443  -1.050  -1.917  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.654  -0.299  -2.993  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.412   1.092  -2.395  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.112   1.149  -1.573  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.515   1.276  -1.434  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.767   1.667  -2.079  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.659   1.121   2.471  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.562   1.477   3.477  0.00  0.00           C+0
HETATM   21  H   UNK     0       7.327   0.346   4.208  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.563   1.785   5.206  0.00  0.00           H+0
HETATM   23  H   UNK     0       7.526   1.974   3.449  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.447   0.425   2.001  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.871  -0.196   0.242  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.197  -0.905  -0.942  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.536   0.686   0.976  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.432  -1.046   0.763  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.534  -0.182  -0.223  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.423  -1.335  -2.317  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.936  -1.968  -1.605  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.725  -0.816  -3.254  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.258  -0.227  -3.905  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.382   1.872  -3.164  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.008   2.139  -1.108  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.753   1.044  -2.239  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.651   2.644  -2.561  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.119   0.957  -2.834  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.556   1.781  -1.327  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.601   1.326   2.618  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.195   1.948   4.386  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1                                                       
CONECT    3    4   20    2                                                  
CONECT    4    5    3   24                                                  
CONECT    5    4    6   25                                                  
CONECT    6   19    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   11    9   16   26                                             
CONECT   11   10   12   27   28                                             
CONECT   12   11   17   13   29                                             
CONECT   13   12   14   30   31                                             
CONECT   14   15   13   32   33                                             
CONECT   15   17   16   14   34                                             
CONECT   16   15   10   35   36                                             
CONECT   17   12   15   18                                                  
CONECT   18   17   37   38   39                                             
CONECT   19   20    6   40                                                  
CONECT   20    3   19   41                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
    7.0989    1.4137    4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.6324    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2351    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.6317    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.2737    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.5150    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.1137    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.3916   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.3855    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.0606   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.0966    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0395   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0498   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2985   -2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.0919   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.1489   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    1.2762   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.6672   -2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.1213    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.4767    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.3457    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.7852    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.9737    3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.4248    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.1960    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.9054   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.6858    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0461    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.1815   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.3351   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.9684   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.8155   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.2272   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.8721   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.1386   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.0437   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.6440   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.9567   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.7805   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3260    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.9481    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  9  1  0
 11 12  1  0
 12 17  1  0
  5  4  1  0
 17 15  1  0
  4  3  2  0
 15 16  1  0
  3 20  1  0
 16 10  1  0
 20 19  2  0
 12 13  1  0
 19  6  1  0
  6  5  2  0
 15 14  1  0
  6  7  1  0
 13 14  1  0
  7  8  2  0
  7  9  1  0
  3  2  1  0
 17 18  1  0
  2  1  1  0
 15 34  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 16 35  1  0
 16 36  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
  5 25  1  0
  4 24  1  0
 20 41  1  0
 19 40  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₁NO₃

Average Mass

275.3480 Da

Monoisotopic Mass

275.15214 Da

IUPAC Name

(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate

Traditional Name

(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C16H21NO3/c1-17-12-5-6-13(17)10-15(9-12)20-16(18)11-3-7-14(19-2)8-4-11/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3/t12-,13+,15-

InChI Key

JOROTINCCHPFDK-AGGWBTHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Distimake dissectus	JEOL database	Jenett-Siems, K., et al, Phytochemistry 66, 1448 (2005)

Chemical Taxonomy

Classification

Not classified

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	2.76	ALOGPS
logP	2.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.88 m³·mol⁻¹	ChemAxon
Polarizability	30.93 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Jenett-Siems, K., et al. (2005). Jenett-Siems, K., et al, Phytochemistry 66, 1448 (2005) . Phytochem..

Showing NP-Card for datumetine (NP0031252)

MOL for NP0031252 (datumetine)

3D MOL for NP0031252 (datumetine)

3D SDF for NP0031252 (datumetine)

3D-SDF for NP0031252 (datumetine)

PDB for NP0031252 (datumetine)

3D PDB for NP0031252 (datumetine)

SMILES for NP0031252 (datumetine)

INCHI for NP0031252 (datumetine)

Structure for NP0031252 (datumetine)

3D Structure for NP0031252 (datumetine)