NP-MRD: Showing NP-Card for triptersinine L (NP0043142)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:56 UTC

Updated at

2021-06-30 00:18:40 UTC

NP-MRD ID

NP0043142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine L

Provided By

JEOL Database JEOL Logo

Description

triptersinine L is found in Tripterygium wilfordii. It was first documented in 2013 (Wang, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

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M  END

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    3.1548   -1.4301   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -1.3151   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.2382   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    2.8704   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    2.9559    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    4.3085   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    3.1445   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.8835   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    3.8836   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.0093   -4.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.9726   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2819   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4294   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -2.7562   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -2.0237   -6.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.7402   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.9758   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.1035    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -1.5549    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.1869    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0
 35 36  1  0
 23 22  2  0
 40 41  1  1
 17 18  2  0
 14 27  1  0
  9  8  1  0
 25 26  1  6
 27 26  1  0
 14 15  1  0
 27 28  1  1
 15 25  1  0
 41 42  1  0
 27 29  1  0
 40  8  1  0
 30 31  1  0
 40 25  1  0
 42 43  1  0
 22 21  1  0
 43 44  1  0
 19 24  2  0
 43 45  2  0
 21 20  2  0
 10 11  1  0
 20 19  1  0
 11 12  1  0
 11 13  2  0
 17 16  1  0
 40 35  1  0
 36 37  1  0
 25 30  1  0
 37 38  1  0
 30 33  1  0
 37 39  2  0
 33 34  1  0
  8  7  1  0
 34 35  1  0
  7  5  1  0
  9 14  1  0
  5  6  2  0
  9 10  1  0
  5  3  1  0
 15 16  1  0
  3  2  2  0
 24 23  1  0
  2  1  1  0
 30 32  1  1
  3  4  1  0
 24 63  1  0
 22 62  1  0
 21 61  1  0
 20 60  1  0
  9 54  1  6
 14 58  1  1
 15 59  1  1
  8 53  1  6
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  6
 32 73  1  0
 41 82  1  0
 41 83  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
  2 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
M  END


  Mrv1652306212102373D          

 86 89  0  0  0  0            999 V2000
   -3.6370   -5.1489   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -4.2706   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -4.5914   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -5.9359   -2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -3.5835   -2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.8375   -2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -2.3745   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.3206   -1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0780   -1.5356   -0.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0735   -1.9374    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -2.6304    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -2.9401    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -2.9440    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2768    0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7746    0.8448    0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2559    1.9331    1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.8070    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    0.8498    3.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.9910    3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    2.9610    4.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.0751    5.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    5.1852    4.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    5.2504    3.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    4.1526    2.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    1.1891   -1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0208    1.0196   -1.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.3021   -0.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8160    1.3007    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -0.7332   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    2.6703   -1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9986    3.2121   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    3.5377   -0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.8822   -2.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267    1.8379   -3.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1799    0.4077   -3.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0228   -0.5214   -4.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -0.8155   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.8231   -5.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.3393   -5.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.0987   -1.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7662    0.0537   -1.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9952   -0.1701   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.2387    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -0.4915    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -0.1346   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -4.7120   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -6.1654   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -5.2127   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -3.2610   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -5.8491   -3.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -6.6779   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -6.3395   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -1.4147   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3651   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -2.0172    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -3.4434    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6122    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.4814    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    0.5342    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.0755    5.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    4.0767    6.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    6.0783    5.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    4.2565    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    2.2195    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    1.6386   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.8422    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -1.4301   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -1.3151   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.2382   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    2.8704   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    2.9559    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    4.3085   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    3.1445   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.8835   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    3.8836   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.0093   -4.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.9726   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2819   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4294   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -2.7562   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -2.0237   -6.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.7402   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.9758   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.1035    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -1.5549    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.1869    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0  0  0  0
 35 36  1  0  0  0  0
 23 22  2  0  0  0  0
 40 41  1  1  0  0  0
 17 18  2  0  0  0  0
 14 27  1  0  0  0  0
  9  8  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  1  0  0  0
 15 25  1  0  0  0  0
 41 42  1  0  0  0  0
 27 29  1  0  0  0  0
 40  8  1  0  0  0  0
 30 31  1  0  0  0  0
 40 25  1  0  0  0  0
 42 43  1  0  0  0  0
 22 21  1  0  0  0  0
 43 44  1  0  0  0  0
 19 24  2  0  0  0  0
 43 45  2  0  0  0  0
 21 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 17 16  1  0  0  0  0
 40 35  1  0  0  0  0
 36 37  1  0  0  0  0
 25 30  1  0  0  0  0
 37 38  1  0  0  0  0
 30 33  1  0  0  0  0
 37 39  2  0  0  0  0
 33 34  1  0  0  0  0
  8  7  1  0  0  0  0
 34 35  1  0  0  0  0
  7  5  1  0  0  0  0
  9 14  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  5  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  2  0  0  0  0
 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  1  0  0  0
  3  4  1  0  0  0  0
 24 63  1  0  0  0  0
 22 62  1  0  0  0  0
 21 61  1  0  0  0  0
 20 60  1  0  0  0  0
  9 54  1  6  0  0  0
 14 58  1  1  0  0  0
 15 59  1  1  0  0  0
  8 53  1  6  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  6  0  0  0
 32 73  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 44 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
  2 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C([H])=C4[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO12/c1-9-17(2)27(37)44-26-24(42-20(5)36)23-25(43-28(38)21-11-10-14-33-15-21)32(45-29(23,6)7)30(8,39)13-12-22(41-19(4)35)31(26,32)16-40-18(3)34/h9-11,14-15,22-26,39H,12-13,16H2,1-8H3/b17-9+/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1

> <INCHI_KEY>
NZZDOQPFOLCASS-RGYCTTCUSA-N

> <FORMULA>
C32H41NO12

> <MOLECULAR_WEIGHT>
631.675

> <EXACT_MASS>
631.262875764

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.23156688811841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.024807762000001

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754477368697529

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398163558082906

> <JCHEM_POLAR_SURFACE_AREA>
173.85

> <JCHEM_REFRACTIVITY>
154.07160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
   -3.6370   -5.1489   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -4.2706   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -4.5914   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1799    0.4077   -3.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0228   -0.5214   -4.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -0.8155   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.8231   -5.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.3393   -5.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.0987   -1.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7662    0.0537   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.1701   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.2387    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -0.4915    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -0.1346   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3965   -6.1654   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -5.2127   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -3.2610   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -5.8491   -3.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -6.6779   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -6.3395   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -1.4147   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3651   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -2.0172    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -3.4434    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6122    3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.4814    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    0.5342    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.0755    5.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    4.0767    6.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    6.0783    5.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    4.2565    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    2.2195    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    1.6386   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.8422    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -1.4301   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -1.3151   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.2382   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    2.8704   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    2.9559    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    4.3085   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    3.1445   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.8835   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    3.8836   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.0093   -4.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.9726   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2819   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4294   -5.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -2.7562   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -2.0237   -6.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.7402   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.9758   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.1035    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -1.5549    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.1869    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0
 35 36  1  0
 23 22  2  0
 40 41  1  1
 17 18  2  0
 14 27  1  0
  9  8  1  0
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 30 31  1  0
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 22 21  1  0
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 21 20  2  0
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 11 12  1  0
 11 13  2  0
 17 16  1  0
 40 35  1  0
 36 37  1  0
 25 30  1  0
 37 38  1  0
 30 33  1  0
 37 39  2  0
 33 34  1  0
  8  7  1  0
 34 35  1  0
  7  5  1  0
  9 14  1  0
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 30 32  1  1
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 24 63  1  0
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 32 73  1  0
 41 82  1  0
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 28 64  1  0
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 28 66  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
  2 49  1  0
  1 46  1  0
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  4 50  1  0
  4 51  1  0
  4 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.637  -5.149  -2.419  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.441  -4.271  -2.229  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.140  -4.591  -2.393  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -5.936  -2.810  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.055  -3.583  -2.162  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.133  -3.837  -2.289  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.557  -2.374  -1.809  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.401  -1.321  -1.549  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.078  -1.536  -0.156  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.074  -1.937   0.807  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.528  -2.630   1.888  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.606  -2.940   2.815  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.692  -2.944   2.091  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.808  -0.277   0.374  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.775   0.845   0.465  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.256   1.933   1.267  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.075   1.807   2.604  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.566   0.850   3.167  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.597   2.991   3.318  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.699   2.961   4.711  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.189   4.075   5.389  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.559   5.185   4.647  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.468   5.250   3.301  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.987   4.153   2.663  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.633   1.189  -1.039  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.021   1.020  -1.573  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.833   0.302  -0.615  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.816   1.301   0.031  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.712  -0.733  -1.331  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.258   2.670  -1.389  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.999   3.212  -0.702  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.323   3.538  -0.945  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.190   2.882  -2.917  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.627   1.838  -3.662  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.180   0.408  -3.326  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.023  -0.521  -4.042  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.665  -0.816  -5.322  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.613  -1.823  -5.896  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.287  -0.339  -5.921  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.250   0.099  -1.783  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.766   0.054  -1.398  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.995  -0.170  -0.008  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.307  -0.239   0.351  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.431  -0.492   1.821  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.255  -0.135  -0.415  0.00  0.00           O+0
HETATM   46  H   UNK     0      -4.295  -4.712  -3.177  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.397  -6.165  -2.733  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.197  -5.213  -1.480  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.709  -3.261  -1.920  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.049  -5.849  -3.744  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.398  -6.678  -2.978  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.050  -6.340  -2.038  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.180  -1.415  -2.310  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.788  -2.365  -0.258  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.970  -2.017   3.272  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.407  -3.443   2.268  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.255  -3.612   3.604  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.273  -0.481   1.344  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.167   0.534   0.906  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.402   2.075   5.269  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.281   4.077   6.470  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.947   6.078   5.129  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.924   4.256   1.583  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.346   2.220   0.380  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.558   1.639  -0.704  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.354   0.842   0.867  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.155  -1.430  -1.956  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.299  -1.315  -0.612  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.407  -0.238  -2.020  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.927   2.870  -1.157  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.022   2.956   0.361  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.013   4.309  -0.745  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.147   3.144  -1.296  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.208   2.884  -3.332  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.200   3.884  -3.140  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.521   2.009  -4.740  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.696   1.973  -3.469  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.857   0.282  -3.665  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.632  -1.429  -5.872  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.547  -2.756  -5.331  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.342  -2.024  -6.936  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.279  -0.740  -1.954  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.273   0.976  -1.679  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.695   0.104   2.370  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.287  -1.555   2.023  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.426  -0.187   2.158  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   50   51   52                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9   40    7   53                                             
CONECT    9    8   14   10   54                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   55   56   57                                             
CONECT   13   11                                                            
CONECT   14   27   15    9   58                                             
CONECT   15   14   25   16   59                                             
CONECT   16   17   15                                                       
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   24   20                                                  
CONECT   20   21   19   60                                                  
CONECT   21   22   20   61                                                  
CONECT   22   23   21   62                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23   63                                                  
CONECT   25   26   15   40   30                                             
CONECT   26   25   27                                                       
CONECT   27   14   26   28   29                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   67   68   69                                             
CONECT   30   31   25   33   32                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73                                                       
CONECT   33   30   34   74   75                                             
CONECT   34   33   35   76   77                                             
CONECT   35   36   40   34   78                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   79   80   81                                             
CONECT   39   37                                                            
CONECT   40   41    8   25   35                                             
CONECT   41   40   42   82   83                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   84   85   86                                             
CONECT   45   43                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₁₂

Average Mass

631.6750 Da

Monoisotopic Mass

631.26288 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C([H])=C4[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H41NO12/c1-9-17(2)27(37)44-26-24(42-20(5)36)23-25(43-28(38)21-11-10-14-33-15-21)32(45-29(23,6)7)30(8,39)13-12-22(41-19(4)35)31(26,32)16-40-18(3)34/h9-11,14-15,22-26,39H,12-13,16H2,1-8H3/b17-9+/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1

InChI Key

NZZDOQPFOLCASS-RGYCTTCUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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, 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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

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	2.71	ALOGPS
logP	2.02	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	173.85 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	154.07 m³·mol⁻¹	ChemAxon
Polarizability	64.23 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

Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine L (NP0043142)

MOL for NP0043142 (triptersinine L)

3D MOL for NP0043142 (triptersinine L)

3D SDF for NP0043142 (triptersinine L)

3D-SDF for NP0043142 (triptersinine L)

PDB for NP0043142 (triptersinine L)

3D PDB for NP0043142 (triptersinine L)

SMILES for NP0043142 (triptersinine L)

INCHI for NP0043142 (triptersinine L)

Structure for NP0043142 (triptersinine L)

3D Structure for NP0043142 (triptersinine L)