NP-MRD: Showing NP-Card for Pervilleine A N-oxide (NP0026002)

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Record Information

Version

2.0

Created at

2021-06-19 17:58:30 UTC

Updated at

2021-06-29 23:51:16 UTC

NP-MRD ID

NP0026002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pervilleine A N-oxide

Provided By

JEOL Database JEOL Logo

Description

Pervilleine A N-oxide is found in Erythroxylum pervillei. Pervilleine A N-oxide was first documented in 2001 (Silva, G. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119583D          

 80 83  0  0  0  0            999 V2000
   -4.3398   -2.2555   -2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -3.0507   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.6818   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4020   -2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1279    0.2599   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.5176   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.9045   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.9121   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    1.8501   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    3.0495    0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2188    2.7771    1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    1.8272    2.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    2.3479    2.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2348    1.9439    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3023   -2.7483   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8922    2.5887    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4622    4.1256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0595   -0.3729   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -4.2438    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -3.6288    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -3.1734   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -1.6472    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    4.1813    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    4.2171    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    5.7002    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    5.1332   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    4.0417   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 35 71  1  0  0  0  0
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M  CHG  2  34   1  36  -1
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
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    6.3231    3.8508    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.8873   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -5.2209   -5.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.9422   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.4272   -5.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -5.3230   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -6.7269   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -5.7640   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
 32 33  1  0
 41 42  1  0
 11 12  1  0
 38 39  1  0
 11 10  1  0
  3  2  1  0
 12 34  1  0
  2  1  1  0
 10  8  1  0
 42 43  1  0
 34 31  1  0
 39 40  1  0
  8  7  1  0
 15 16  1  0
 31 30  1  0
 16 17  2  0
  8  9  2  0
 16 18  1  0
 13 12  1  0
 18 19  2  0
  7  6  2  0
 19 20  1  0
 20 23  2  0
  6  5  1  0
 23 26  1  0
 30 14  1  0
 26 29  2  0
 29 18  1  0
  5 37  2  0
 23 24  1  0
 13 14  1  0
 20 21  1  0
 37 38  1  0
 26 27  1  0
 11 32  1  0
 21 22  1  0
 38 41  2  0
 24 25  1  0
 14 15  1  0
 27 28  1  0
 41  3  1  0
 34 35  1  0
 32 31  1  0
 34 36  1  6
 11 50  1  6
 32 69  1  6
 31 68  1  1
 12 51  1  6
 30 66  1  0
 30 67  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 33 70  1  0
  7 49  1  0
  6 48  1  0
 37 74  1  0
  4 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 43 78  1  0
 43 79  1  0
 43 80  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 19 55  1  0
 29 65  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
M  CHG  2  34   1  36  -1
M  END


  Mrv1652306192119583D          

 80 83  0  0  0  0            999 V2000
   -4.3398   -2.2555   -2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -3.0507   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.6818   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4020   -2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.1050   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    0.2599   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.5176   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.9045   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.9121   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    1.8501   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    3.0495    0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2188    2.7771    1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    1.8272    2.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    2.3479    2.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2348    1.9439    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.6791    2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.1939    3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.4887    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5815    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.3741    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.3744    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    3.6569   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    0.0591    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.1512   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -0.2036    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.0447    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -2.2845    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -3.3759    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.8210    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.8821    3.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0380    4.6205    1.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4044    4.2958    0.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9916    4.1618    0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    4.1623    1.6943 N   0  3  1  0  0  4  0  0  0  0  0  0
    5.3411    4.2298    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    4.9390    0.7319 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.6849   -2.0985   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -3.3697   -3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -4.2480   -3.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.9909   -4.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.6710   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -4.9308   -4.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -5.7104   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -2.7483   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -2.1978   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.2616   -3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.6186   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.0705   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.2699   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    3.3292   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.4084    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.6722    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.8405    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    1.9281    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    2.5887    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    3.5995   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    4.2884   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    4.1256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.7419    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -1.0340    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -0.3729   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -4.2438    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -3.6288    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -3.1734   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -1.6472    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    4.1813    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    4.2171    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    5.7002    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    5.1332   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    4.0417   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    3.6365    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    5.2829    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.8508    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.8873   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -5.2209   -5.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.9422   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.4272   -5.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -5.3230   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -6.7269   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -5.7640   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 32 33  1  0  0  0  0
 41 42  1  0  0  0  0
 11 12  1  0  0  0  0
 38 39  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 12 34  1  0  0  0  0
  2  1  1  0  0  0  0
 10  8  1  0  0  0  0
 42 43  1  0  0  0  0
 34 31  1  0  0  0  0
 39 40  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 31 30  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  2  0  0  0  0
 16 18  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  2  0  0  0  0
  7  6  2  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
  6  5  1  0  0  0  0
 23 26  1  0  0  0  0
 30 14  1  0  0  0  0
 26 29  2  0  0  0  0
 29 18  1  0  0  0  0
  5 37  2  0  0  0  0
 23 24  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 37 38  1  0  0  0  0
 26 27  1  0  0  0  0
 11 32  1  0  0  0  0
 21 22  1  0  0  0  0
 38 41  2  0  0  0  0
 24 25  1  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  0  0  0  0
 41  3  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
 34 36  1  6  0  0  0
 11 50  1  6  0  0  0
 32 69  1  6  0  0  0
 31 68  1  1  0  0  0
 12 51  1  6  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  1  0  0  0
 33 70  1  0  0  0  0
  7 49  1  0  0  0  0
  6 48  1  0  0  0  0
 37 74  1  0  0  0  0
  4 47  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 19 55  1  0  0  0  0
 29 65  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  CHG  2  34   1  36  -1
M  END
> <DATABASE_ID>
NP0026002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3[H])C([H])([H])[C@@]1([H])[N@@+]2([O-])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO12/c1-31(35)19-14-18(42-30(34)17-12-23(38-4)29(41-7)24(13-17)39-5)15-20(31)27(26(19)33)43-25(32)9-8-16-10-21(36-2)28(40-6)22(11-16)37-3/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19-,20+,26+,27-,31+/m1/s1

> <INCHI_KEY>
IIQSEOKVYKKMBG-XRBKGHLUSA-N

> <FORMULA>
C30H37NO12

> <MOLECULAR_WEIGHT>
603.621

> <EXACT_MASS>
603.231575635

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.968339773075954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,6S,7R,8S)-6-hydroxy-8-methyl-3-(3,4,5-trimethoxybenzoyloxy)-7-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-8-ium-8-olate

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
1.6543561603333334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09063392724817

> <JCHEM_PKA_STRONGEST_BASIC>
3.016389609567132

> <JCHEM_POLAR_SURFACE_AREA>
151.26999999999998

> <JCHEM_REFRACTIVITY>
153.22259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,6S,7R,8S)-6-hydroxy-8-methyl-3-(3,4,5-trimethoxybenzoyloxy)-7-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-8-ium-8-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.3398   -2.2555   -2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -3.0507   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.6818   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4020   -2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.1050   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    0.2599   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.5176   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.9045   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.9121   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    1.8501   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    3.0495    0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2188    2.7771    1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    1.8272    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.3479    2.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2348    1.9439    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.6791    2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.1939    3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.4887    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5815    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.3741    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.3744    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    3.6569   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    0.0591    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.1512   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -0.2036    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.0447    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -2.2845    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -3.3759    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.8210    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.8821    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    4.6205    1.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4044    4.2958    0.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9916    4.1618    0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    4.1623    1.6943 N   0  0  1  0  0  4  0  0  0  0  0  0
    5.3411    4.2298    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    4.9390    0.7319 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6849   -2.0985   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -3.3697   -3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -4.2480   -3.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.9909   -4.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.6710   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -4.9308   -4.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -5.7104   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -2.7483   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -2.1978   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.2616   -3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.6186   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.0705   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.2699   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    3.3292   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.4084    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.6722    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.8405    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    1.9281    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    2.5887    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    3.5995   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    4.2884   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    4.1256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.7419    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -1.0340    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -0.3729   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -4.2438    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -3.6288    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -3.1734   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -1.6472    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    4.1813    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    4.2171    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    5.7002    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    5.1332   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    4.0417   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    3.6365    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    5.2829    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.8508    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.8873   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -5.2209   -5.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.9422   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.4272   -5.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -5.3230   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -6.7269   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -5.7640   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
 32 33  1  0
 41 42  1  0
 11 12  1  0
 38 39  1  0
 11 10  1  0
  3  2  1  0
 12 34  1  0
  2  1  1  0
 10  8  1  0
 42 43  1  0
 34 31  1  0
 39 40  1  0
  8  7  1  0
 15 16  1  0
 31 30  1  0
 16 17  2  0
  8  9  2  0
 16 18  1  0
 13 12  1  0
 18 19  2  0
  7  6  2  0
 19 20  1  0
 20 23  2  0
  6  5  1  0
 23 26  1  0
 30 14  1  0
 26 29  2  0
 29 18  1  0
  5 37  2  0
 23 24  1  0
 13 14  1  0
 20 21  1  0
 37 38  1  0
 26 27  1  0
 11 32  1  0
 21 22  1  0
 38 41  2  0
 24 25  1  0
 14 15  1  0
 27 28  1  0
 41  3  1  0
 34 35  1  0
 32 31  1  0
 34 36  1  6
 11 50  1  6
 32 69  1  6
 31 68  1  1
 12 51  1  6
 30 66  1  0
 30 67  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 33 70  1  0
  7 49  1  0
  6 48  1  0
 37 74  1  0
  4 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 43 78  1  0
 43 79  1  0
 43 80  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 19 55  1  0
 29 65  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
M  CHG  2  34   1  36  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.340  -2.256  -2.993  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.335  -3.051  -3.608  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.032  -2.682  -3.382  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.628  -1.402  -2.980  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.270  -1.105  -2.792  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.128   0.260  -2.415  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.128   0.518  -1.559  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.533   1.905  -1.257  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.110   2.912  -1.798  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.458   1.850  -0.273  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.190   3.050   0.020  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.219   2.777   1.149  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.689   1.827   2.241  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.433   2.348   2.966  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.235   1.944   2.280  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.792   0.679   2.461  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.355  -0.194   3.099  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.488   0.489   1.726  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.242   1.581   1.269  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.434   1.374   0.578  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.233   2.374   0.087  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.635   3.657  -0.065  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.884   0.059   0.382  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.051  -0.151  -0.320  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.153  -0.204   0.585  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.125  -1.045   0.809  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.640  -2.285   0.532  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.729  -3.376   0.563  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.932  -0.821   1.498  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.380   3.882   3.084  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.038   4.620   1.905  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.404   4.296   0.531  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.992   4.162   0.573  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.462   4.162   1.694  0.00  0.00           N+1
HETATM   35  C   UNK     0       5.341   4.230   2.904  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.076   4.939   0.732  0.00  0.00           O-1
HETATM   37  C   UNK     0       0.685  -2.099  -3.047  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.300  -3.370  -3.479  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.333  -4.248  -3.684  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.230  -4.991  -4.898  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.060  -3.671  -3.613  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.450  -4.931  -4.001  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.788  -5.710  -2.853  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.302  -2.748  -3.161  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.184  -2.198  -1.913  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.395  -1.262  -3.447  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.360  -0.619  -2.807  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.436   1.071  -2.873  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.688  -0.270  -1.068  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.742   3.329  -0.888  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.170   2.408   0.746  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.479   1.672   2.985  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.503   0.841   1.802  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.394   1.928   3.979  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.892   2.589   1.472  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.710   3.599  -0.648  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.338   4.288  -0.617  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.462   4.126   0.909  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.272   0.742   1.125  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.050  -1.034   1.292  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.059  -0.373  -0.004  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.233  -4.244   0.128  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.462  -3.629   1.594  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.835  -3.173  -0.037  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.335  -1.647   1.873  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.881   4.181   4.012  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.340   4.217   3.186  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.064   5.700   2.091  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.619   5.133  -0.147  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.718   4.042  -0.362  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.937   3.636   3.722  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.407   5.283   3.192  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.323   3.851   2.607  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.747  -1.887  -2.949  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.248  -5.221  -5.230  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.721  -5.942  -4.719  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.740  -4.427  -5.700  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.681  -5.323  -2.354  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.006  -6.727  -3.194  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.951  -5.764  -2.147  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   41                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   37                                                  
CONECT    6    7    5   48                                                  
CONECT    7    8    6   49                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10   32   50                                             
CONECT   12   11   34   13   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   30   13   15   54                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   29                                                  
CONECT   19   18   20   55                                                  
CONECT   20   19   23   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   56   57   58                                             
CONECT   23   20   26   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   59   60   61                                             
CONECT   26   23   29   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   62   63   64                                             
CONECT   29   26   18   65                                                  
CONECT   30   31   14   66   67                                             
CONECT   31   34   30   32   68                                             
CONECT   32   33   11   31   69                                             
CONECT   33   32   70                                                       
CONECT   34   12   31   35   36                                             
CONECT   35   34   71   72   73                                             
CONECT   36   34                                                            
CONECT   37    5   38   74                                                  
CONECT   38   39   37   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   75   76   77                                             
CONECT   41   42   38    3                                                  
CONECT   42   41   43                                                       
CONECT   43   42   78   79   80                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   37                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   43                                                            
CONECT   79   43                                                            
CONECT   80   43                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -4.3398   -2.2555   -2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -3.0507   -3.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.6818   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4020   -2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.1050   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    0.2599   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.5176   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.9045   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.9121   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    1.8501   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    3.0495    0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2188    2.7771    1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888    1.8272    2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.3479    2.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2348    1.9439    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.6791    2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.1939    3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.4887    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5815    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.3741    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.3744    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    3.6569   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    0.0591    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.1512   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -0.2036    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.0447    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -2.2845    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -3.3759    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.8210    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.8821    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    4.6205    1.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4044    4.2958    0.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9916    4.1618    0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    4.1623    1.6943 N   0  0  1  0  0  4  0  0  0  0  0  0
    5.3411    4.2298    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    4.9390    0.7319 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6849   -2.0985   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -3.3697   -3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -4.2480   -3.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.9909   -4.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.6710   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -4.9308   -4.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -5.7104   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -2.7483   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -2.1978   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.2616   -3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.6186   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.0705   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.2699   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    3.3292   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.4084    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.6722    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.8405    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    1.9281    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    2.5887    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    3.5995   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    4.2884   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    4.1256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.7419    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -1.0340    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -0.3729   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -4.2438    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -3.6288    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -3.1734   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -1.6472    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    4.1813    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    4.2171    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    5.7002    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    5.1332   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    4.0417   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    3.6365    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    5.2829    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.8508    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.8873   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -5.2209   -5.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.9422   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.4272   -5.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -5.3230   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -6.7269   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -5.7640   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
 32 33  1  0
 41 42  1  0
 11 12  1  0
 38 39  1  0
 11 10  1  0
  3  2  1  0
 12 34  1  0
  2  1  1  0
 10  8  1  0
 42 43  1  0
 34 31  1  0
 39 40  1  0
  8  7  1  0
 15 16  1  0
 31 30  1  0
 16 17  2  0
  8  9  2  0
 16 18  1  0
 13 12  1  0
 18 19  2  0
  7  6  2  0
 19 20  1  0
 20 23  2  0
  6  5  1  0
 23 26  1  0
 30 14  1  0
 26 29  2  0
 29 18  1  0
  5 37  2  0
 23 24  1  0
 13 14  1  0
 20 21  1  0
 37 38  1  0
 26 27  1  0
 11 32  1  0
 21 22  1  0
 38 41  2  0
 24 25  1  0
 14 15  1  0
 27 28  1  0
 41  3  1  0
 34 35  1  0
 32 31  1  0
 34 36  1  6
 11 50  1  6
 32 69  1  6
 31 68  1  1
 12 51  1  6
 30 66  1  0
 30 67  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 33 70  1  0
  7 49  1  0
  6 48  1  0
 37 74  1  0
  4 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 43 78  1  0
 43 79  1  0
 43 80  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 19 55  1  0
 29 65  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
M  CHG  2  34   1  36  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₇NO₁₂

Average Mass

603.6210 Da

Monoisotopic Mass

603.23158 Da

IUPAC Name

(1S,3R,5R,6S,7R,8S)-6-hydroxy-8-methyl-3-(3,4,5-trimethoxybenzoyloxy)-7-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-8-ium-8-olate

Traditional Name

(1S,3R,5R,6S,7R,8S)-6-hydroxy-8-methyl-3-(3,4,5-trimethoxybenzoyloxy)-7-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-8-ium-8-olate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3[H])C([H])([H])[C@@]1([H])[N@@+]2([O-])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H37NO12/c1-31(35)19-14-18(42-30(34)17-12-23(38-4)29(41-7)24(13-17)39-5)15-20(31)27(26(19)33)43-25(32)9-8-16-10-21(36-2)28(40-6)22(11-16)37-3/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19-,20+,26+,27-,31+/m1/s1

InChI Key

IIQSEOKVYKKMBG-XRBKGHLUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 360 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 360 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, 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, 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
Erythroxylum pervillei	JEOL database	Silva, G. L., et al, J. Nat. Prod. 64, 1514 (2001)

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	-0.32	ALOGPS
logP	1.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	153.22 m³·mol⁻¹	ChemAxon
Polarizability	60.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Silva, G. L., et al. (2001). Silva, G. L., et al, J. Nat. Prod. 64, 1514 (2001). J. Nat. Prod..

Showing NP-Card for Pervilleine A N-oxide (NP0026002)

MOL for NP0026002 (Pervilleine A N-oxide)

3D MOL for NP0026002 (Pervilleine A N-oxide)

3D SDF for NP0026002 (Pervilleine A N-oxide)

3D-SDF for NP0026002 (Pervilleine A N-oxide)

PDB for NP0026002 (Pervilleine A N-oxide)

3D PDB for NP0026002 (Pervilleine A N-oxide)

SMILES for NP0026002 (Pervilleine A N-oxide)

INCHI for NP0026002 (Pervilleine A N-oxide)

Structure for NP0026002 (Pervilleine A N-oxide)

3D Structure for NP0026002 (Pervilleine A N-oxide)