NP-MRD: Showing NP-Card for Teraspiridole B (NP0011991)

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Record Information

Version

2.0

Created at

2021-01-05 21:30:28 UTC

Updated at

2021-07-15 17:10:32 UTC

NP-MRD ID

NP0011991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Teraspiridole B

Provided By

NPAtlas

Description

Teraspiridole B is found in Aspergillus terreus. Teraspiridole B was first documented in 2013 (PMID: 23924243). Based on a literature review very few articles have been published on (1''R,2''R,8''R,9'S,9'aS,10''S,11''R,12''S,16''S)-2'',7'',7'',11'',16''-pentamethyl-3',5''-dioxo-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[6,15]dioxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadecan]-3''-en-10''-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

 84 91  0  0  0  0            999 V2000
   -0.2102    1.9942    3.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.8147    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0158    0.9180    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.1383    0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7299   -0.4038    0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1933   -1.2648   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6468   -1.4466   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -2.3586    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.1622    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
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   -0.4178    0.8147    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4179    1.1860   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    1.0225   -3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.6532   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.5695   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.8044   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    2.8333   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    1.3529    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.4105    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.9339   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.2807   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.8606   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.4310    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.5094   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -4.5173   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -4.4337    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -2.2483    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    3.4728    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    4.5423    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.6705    4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    3.5601    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.0806    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1653   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 36  1  1
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 27  5  1  0
 34 29  1  0
 42 35  1  0
 16  7  1  0
 27 18  1  0
 40 38  1  0
 26 21  1  0
 42 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 28 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 39 79  1  0
 39 80  1  0
 40 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  6
M  END


  Mrv1652307012121573D          

 84 91  0  0  0  0            999 V2000
   -0.2102    1.9942    3.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.8147    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.3194    3.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.9180    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.1383    0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7299   -0.4038    0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1933   -1.2648   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6468   -1.4466   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -2.3586    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.1622    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -2.0315   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -2.9213   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -3.8309   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -2.9103   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -2.0298   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.8227   -1.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7014    0.1683   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.4174   -1.6800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8918    0.2585   -2.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6017    0.3242   -3.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946    0.8400   -1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4069    2.3138   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.3430   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.2029   -0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5881    0.3884    0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6518    0.1855   -0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8115    0.3678   -0.5155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2579    1.8134   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -1.1944   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.4204   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -3.5834   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -3.5201    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -2.3094    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.1562    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.1972    1.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    1.0486    2.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7362    3.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    2.3671    2.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    3.6113    2.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5899    3.0714    3.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5601    2.2703    0.8044 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.9784    1.0624    0.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0525    2.8986    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.8096    4.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.1197    4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.0347    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.0242    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.4758    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.2762   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.7897    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.9992    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -3.0463    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7112   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441   -0.3054    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.0255    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -3.7149   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.2401   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.1677   -3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    1.1918   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.2558   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.3948   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.4494   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    1.1860   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    1.0225   -3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.6532   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.5695   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.8044   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    2.8333   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    1.3529    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.4105    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.9339   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.2807   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.8606   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.4310    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.5094   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -4.5173   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -4.4337    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -2.2483    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    3.4728    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    4.5423    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.6705    4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    3.5601    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.0806    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1653   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27  5  1  0  0  0  0
 34 29  1  0  0  0  0
 42 35  1  0  0  0  0
 16  7  1  0  0  0  0
 27 18  1  0  0  0  0
 40 38  1  0  0  0  0
 26 21  1  0  0  0  0
 42 24  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  1  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  6  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0011991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1[C@@]2([H])N(C3=C([H])C([H])=C([H])C([H])=C3[C@]22O[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]3([H])C2([H])[H])C([H])([H])[H])C(=O)C11C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42N2O6/c1-19(37)40-25-17-23-29(2,3)41-26(38)12-13-30(23,4)22-11-14-31(5)24(32(22,25)6)18-34(42-31)20-9-7-8-10-21(20)36-27(34)35-33(15-16-33)28(36)39/h7-10,12-13,22-25,27,35H,11,14-18H2,1-6H3/t22-,23+,24-,25+,27+,30-,31+,32-,34+/m1/s1

> <INCHI_KEY>
CFJUIISUVIQUCC-YKJMMZEYSA-N

> <FORMULA>
C34H42N2O6

> <MOLECULAR_WEIGHT>
574.718

> <EXACT_MASS>
574.30428708

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.936375152539576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1''R,2''R,8''R,9'S,9'aS,10''S,11''R,12''S,16''S)-2'',7'',7'',11'',16''-pentamethyl-3',5''-dioxo-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[6,15]dioxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadecan]-3''-en-10''-yl acetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.277459050666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9338219231445035

> <JCHEM_POLAR_SURFACE_AREA>
94.17000000000002

> <JCHEM_REFRACTIVITY>
154.3297

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1''R,2''R,8''R,9'S,9'aS,10''S,11''R,12''S,16''S)-2'',7'',7'',11'',16''-pentamethyl-3',5''-dioxo-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[6,15]dioxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadecan]-3''-en-10''-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
   -0.2102    1.9942    3.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.8147    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.3194    3.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.9180    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.1383    0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7299   -0.4038    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -1.2648   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6468   -1.4466   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -2.3586    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.1622    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -2.0315   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -2.9213   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -3.8309   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -2.9103   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -2.0298   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.8227   -1.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7014    0.1683   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.4174   -1.6800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8918    0.2585   -2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.3242   -3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.8400   -1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4069    2.3138   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.3430   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.2029   -0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5881    0.3884    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    0.1855   -0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8115    0.3678   -0.5155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2579    1.8134   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -1.1944   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.4204   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -3.5834   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -3.5201    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -2.3094    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.1562    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.1972    1.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    1.0486    2.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7362    3.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    2.3671    2.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    3.6113    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    3.0714    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.2703    0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.0624    0.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0525    2.8986    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.8096    4.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.1197    4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.0347    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.0242    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.4758    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.2762   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.7897    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.9992    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -3.0463    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7112   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441   -0.3054    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.0255    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -3.7149   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.2401   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.1677   -3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    1.1918   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.2558   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.3948   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.4494   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    1.1860   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    1.0225   -3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.6532   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.5695   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.8044   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    2.8333   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    1.3529    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.4105    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.9339   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.2807   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.8606   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.4310    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.5094   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -4.5173   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -4.4337    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -2.2483    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    3.4728    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    4.5423    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.6705    4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    3.5601    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.0806    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1653   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 36  1  1
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 27  5  1  0
 34 29  1  0
 42 35  1  0
 16  7  1  0
 27 18  1  0
 40 38  1  0
 26 21  1  0
 42 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 28 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 39 79  1  0
 39 80  1  0
 40 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.210   1.994   3.871  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.418   0.815   2.977  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.052  -0.319   3.323  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.016   0.918   1.742  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.240  -0.138   0.830  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.730  -0.404   0.799  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.193  -1.265  -0.340  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.647  -1.447  -0.064  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.713  -2.359   1.180  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.332  -0.162   0.404  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.446  -2.031  -1.016  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.081  -2.921  -2.016  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.881  -3.831  -2.356  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.823  -2.910  -2.739  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.846  -2.030  -2.603  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.771  -0.823  -1.682  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.701   0.168  -2.351  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.360  -0.417  -1.680  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.892   0.259  -2.947  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.602   0.324  -3.048  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.295   0.840  -1.822  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.407   2.314  -1.841  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.595   0.343  -1.690  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.868   0.203  -0.366  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.588   0.388   0.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.652   0.186  -0.650  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.812   0.368  -0.516  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.258   1.813  -0.540  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.418  -1.194  -0.194  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.179  -2.420  -0.766  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.829  -3.583  -0.429  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.794  -3.520   0.554  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.068  -2.309   1.156  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.387  -1.156   0.786  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.484   0.197   1.243  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.865   1.049   2.308  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.603   0.736   3.274  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.229   2.367   2.061  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.838   3.611   2.551  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   3.071   3.204  0.00  0.00           C+0
HETATM   41  N   UNK     0       3.560   2.270   0.804  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.978   1.062   0.162  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.053   2.899   3.266  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.595   1.810   4.606  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.151   2.120   4.447  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.760  -1.035   1.201  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.937  -1.024   1.724  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.357   0.476   0.906  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.710  -2.276  -0.167  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.786  -1.790   2.105  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.810  -2.999   1.240  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.577  -3.046   1.123  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.065   0.711  -0.177  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.444  -0.305   0.260  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.232  -0.026   1.513  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.670  -3.715  -3.471  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.012  -2.240  -3.255  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.392   0.168  -3.439  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.605   1.192  -2.016  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.709  -0.256  -2.341  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.774  -1.395  -1.670  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.201  -0.449  -3.780  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.418   1.186  -3.197  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.849   1.022  -3.880  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.044  -0.653  -3.328  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.419   2.570  -2.292  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.720   2.804  -2.592  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.417   2.833  -0.884  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.592   1.353   0.947  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.524  -0.411   1.218  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.774  -0.934  -0.864  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.321   2.281  -1.507  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.309   1.861  -0.121  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.678   2.431   0.152  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.416  -2.509  -1.558  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.604  -4.517  -0.907  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.332  -4.434   0.846  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.819  -2.248   1.925  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.754   3.473   3.186  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.803   4.542   1.969  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.629   2.671   4.221  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.611   3.560   2.963  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.908   3.081   0.209  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.753   1.165  -0.593  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   16   49                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8   50   51   52                                             
CONECT   10    8   53   54   55                                             
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   18    7                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   19   27   61                                             
CONECT   19   18   20   62   63                                             
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   23   26                                             
CONECT   22   21   66   67   68                                             
CONECT   23   21   24                                                       
CONECT   24   23   25   29   42                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   21   71                                             
CONECT   27   26   28    5   18                                             
CONECT   28   27   72   73   74                                             
CONECT   29   24   30   34                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41   40                                             
CONECT   39   38   40   79   80                                             
CONECT   40   39   38   81   82                                             
CONECT   41   38   42   83                                                  
CONECT   42   41   35   24   84                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  182    0
END

RDKit          3D

84 91  0  0  0  0  0  0  0  0999 V2000
   -0.2102    1.9942    3.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.8147    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.3194    3.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.9180    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.1383    0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7299   -0.4038    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -1.2648   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6468   -1.4466   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7134   -2.3586    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.1622    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -2.0315   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -2.9213   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -3.8309   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -2.9103   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -2.0298   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.8227   -1.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7014    0.1683   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.4174   -1.6800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8918    0.2585   -2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.3242   -3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.8400   -1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4069    2.3138   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.3430   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.2029   -0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5881    0.3884    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    0.1855   -0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8115    0.3678   -0.5155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2579    1.8134   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -1.1944   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.4204   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -3.5834   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -3.5201    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -2.3094    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.1562    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.1972    1.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    1.0486    2.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7362    3.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    2.3671    2.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    3.6113    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    3.0714    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.2703    0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.0624    0.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0525    2.8986    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5769   -3.0463    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7112   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441   -0.3054    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.0255    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -3.7149   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.2401   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.1677   -3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    1.1918   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.2558   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.3948   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.4494   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    1.1860   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    1.0225   -3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.6532   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.5695   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.8044   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    2.8333   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    1.3529    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.4105    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.9339   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.2807   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.8606   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.4310    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.5094   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -4.5173   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -4.4337    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -2.2483    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    3.4728    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    4.5423    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.6705    4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    3.5601    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.0806    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1653   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
  8 11  1  0
 11 12  1  0
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 15 16  1  0
 16 17  1  6
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 20 21  1  0
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 41 42  1  0
 27  5  1  0
 34 29  1  0
 42 35  1  0
 16  7  1  0
 27 18  1  0
 40 38  1  0
 26 21  1  0
 42 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
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 10 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
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 18 61  1  6
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 20 64  1  0
 20 65  1  0
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 30 75  1  0
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 33 78  1  0
 39 79  1  0
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 40 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1''R,2''r,8''r,9's,9'as,10''s,11''r,12''s,16''s)-2'',7'',7'',11'',16''-pentamethyl-3',5''-dioxo-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[6,15]dioxatetracyclo[9.7.0.0,.0,]octadecan]-3''-en-10''-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₂N₂O₆

Average Mass

574.7180 Da

Monoisotopic Mass

574.30429 Da

IUPAC Name

(1''R,2''R,8''R,9'S,9'aS,10''S,11''R,12''S,16''S)-2'',7'',7'',11'',16''-pentamethyl-3',5''-dioxo-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[6,15]dioxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadecan]-3''-en-10''-yl acetate

Traditional Name

(1''R,2''R,8''R,9'S,9'aS,10''S,11''R,12''S,16''S)-2'',7'',7'',11'',16''-pentamethyl-3',5''-dioxo-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[6,15]dioxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadecan]-3''-en-10''-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@](C)(C=CC(=O)OC2(C)C)[C@H]2CC[C@]3(C)O[C@]4(C[C@H]3[C@]12C)[C@H]1NC2(CC2)C(=O)N1C1=CC=CC=C41

InChI Identifier

InChI=1S/C34H42N2O6/c1-19(37)40-25-17-23-29(2,3)41-26(38)12-13-30(23,4)22-11-14-31(5)24(32(22,25)6)18-34(42-31)20-9-7-8-10-21(20)36-27(34)35-33(15-16-33)28(36)39/h7-10,12-13,22-25,27,35H,11,14-18H2,1-6H3/t22-,23+,24-,25+,27+,30-,31+,32-,34+/m1/s1

InChI Key

CFJUIISUVIQUCC-YKJMMZEYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus terreus	NPAtlas	23924243

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	4.36	ALOGPS
logP	4.28	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.17 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.33 m³·mol⁻¹	ChemAxon
Polarizability	62.94 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006579

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72164536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai S, Du L, Gerea AL, King JB, You J, Cichewicz RH: Spiro fused diterpene-indole alkaloids from a creek-bottom-derived Aspergillus terreus. Org Lett. 2013 Aug 16;15(16):4186-9. doi: 10.1021/ol401891z. Epub 2013 Aug 7. [PubMed:23924243 ]

Showing NP-Card for Teraspiridole B (NP0011991)

MOL for NP0011991 (Teraspiridole B)

3D MOL for NP0011991 (Teraspiridole B)

3D SDF for NP0011991 (Teraspiridole B)

3D-SDF for NP0011991 (Teraspiridole B)

PDB for NP0011991 (Teraspiridole B)

3D PDB for NP0011991 (Teraspiridole B)

SMILES for NP0011991 (Teraspiridole B)

INCHI for NP0011991 (Teraspiridole B)

Structure for NP0011991 (Teraspiridole B)

3D Structure for NP0011991 (Teraspiridole B)