NP-MRD: Showing NP-Card for 7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate (NP0299740)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 11:44:31 UTC

Updated at

2022-09-10 11:44:31 UTC

NP-MRD ID

NP0299740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate

Description

Batzelladine F belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). 7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate is found in Monanchora arbuscula. 7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate was first documented in 2004 (PMID: 15332849). Based on a literature review a small amount of articles have been published on Batzelladine F (PMID: 16492044) (PMID: 16492043).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213442D          

 45 50  0  0  1  0            999 V2000
   -8.9745   -5.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5768   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -5.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -6.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -5.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3073   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -5.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3992   -6.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -4.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -6.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -5.6994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8294   -4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -4.4619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7154   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -4.3223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6561   -4.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276   -5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6122   -5.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -5.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -6.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   -4.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -6.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -7.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -6.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -7.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -6.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  1  0  0  0
 29 39  1  6  0  0  0
 16 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
 43 45  1  0  0  0  0
 12 45  1  6  0  0  0
 15 45  1  1  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   11.5463   -3.4105   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862   -2.0532    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6799   -0.9973   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6314    0.4058   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.2447    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    1.1770    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591    0.0429    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648   -0.3845    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.7238    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    0.2629   -0.7778 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0069   -0.8835   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.5767   -0.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6158   -1.7259   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.0051   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -0.0522   -1.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0763    1.1903   -1.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3456    1.1708   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.4244   -2.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    0.8929   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.9090    0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6194   -0.4893    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.8881    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    2.0487    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    2.5405    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054    2.6693    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    1.3995    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    0.3412    0.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6548    0.8955   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5835   -0.0929   -1.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7229    0.5130   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8408   -0.5223   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6307   -0.9253   -0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9773   -2.3646   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3333   -2.9192    1.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1785   -4.4293    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0213   -2.4074    1.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4896   -1.4227    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.8643    1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2120   -0.8262   -0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.4680   -1.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    2.5842    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5782   -1.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.5041   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    1.4012   -1.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3490   -1.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6507   -3.4900   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154   -4.2185    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -3.2838   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717   -2.1230    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -2.0612    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7605   -1.2376   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1501   -1.1777   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536    0.5067    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2663    0.9908   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422    1.2111   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151    2.3740    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.1586    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    1.3431    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2847   -0.8107    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149    0.4170    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344   -0.7149   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -1.2897    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    1.1306    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    1.5671   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -0.1058   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -1.4316    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -1.6560   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.1297    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -2.2916   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -2.3393    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.5442    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.7717   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -0.6613   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.2863   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    1.1683   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -0.4766    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -1.0507   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -1.0590    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    1.5441    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    2.8724    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    2.8212    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    1.1121    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.5697    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.9122   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176    3.0748    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848    3.3975    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    0.9987    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358    1.6121    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519    0.1457    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945    1.7454   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253    1.3481   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0407   -0.7467   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5682    0.6179   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9858    1.4818   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7893    0.0453   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7295   -1.3404   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1752   -0.2480    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7694   -2.9787   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0962   -2.4016    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0192   -2.8221    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0097   -4.9494    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2668   -4.5576    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0266   -4.8328    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740   -1.3376    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    3.3226   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    1.6963    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    2.8546    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    3.4272    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    2.1135   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 44 10  1  0
 38 27  1  0
 45 12  1  0
 39 29  1  0
 45 15  1  0
 39 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  6
 11 66  1  0
 11 67  1  0
 12 68  1  1
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  6
 16 74  1  6
 40105  1  6
 41106  1  0
 41107  1  0
 41108  1  0
 44109  1  0
 20 75  1  6
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  6
 28 90  1  0
 28 91  1  0
 29 92  1  6
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  1
 33 98  1  0
 33 99  1  0
 34100  1  1
 35101  1  0
 35102  1  0
 35103  1  0
 38104  1  0
M  END


  Mrv1652309102213442D          

 45 50  0  0  1  0            999 V2000
   -8.9745   -5.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5768   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -5.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -6.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -5.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3073   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -5.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3992   -6.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -4.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -6.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -5.6994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8294   -4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -4.4619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7154   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -4.3223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6561   -4.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276   -5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6122   -5.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -5.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -6.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   -4.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -6.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -7.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -6.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -7.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -6.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  1  0  0  0
 29 39  1  6  0  0  0
 16 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
 43 45  1  0  0  0  0
 12 45  1  6  0  0  0
 15 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0299740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OC(C)CCCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)N=C(N1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26?,27-,28-,29?,30+,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
OQQOMTYUIIYYMD-XWJPFPEWSA-N

> <FORMULA>
C37H64N6O2

> <MOLECULAR_WEIGHT>
624.959

> <EXACT_MASS>
624.509075325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.24331741546906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_LOGP>
7.065787400333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.885914339129789

> <JCHEM_POLAR_SURFACE_AREA>
81.55999999999999

> <JCHEM_REFRACTIVITY>
181.88239999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.752 -10.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.288 -10.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.143 -11.173   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.679 -10.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.534 -11.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.070 -11.251   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.925 -12.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.461 -11.806   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.316 -12.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.851 -12.361   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.531 -10.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.067 -10.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.440  -8.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.909  -9.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.589 -10.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.745 -11.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.079 -10.639   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.079  -9.099   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.412 -11.409   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.746 -10.639   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.746  -9.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.080 -11.409   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.414 -10.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.747 -11.409   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.081 -10.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.415 -11.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.748 -10.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.748  -9.099   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.082  -8.329   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.402  -6.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.934  -6.661   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.560  -8.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.025  -8.544   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.345 -10.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.809 -10.526   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      17.200 -11.081   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      15.416 -10.639   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      14.082 -11.409   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      15.416  -9.099   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.745 -12.949   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.079 -13.719   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.589 -13.719   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.242 -12.915   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -3.707 -13.391   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -1.922 -11.409   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   45                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   27                                                       
CONECT   39   37   32   29                                                  
CONECT   40   16   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   10                                                       
CONECT   45   43   12   15                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄N₆O₂

Average Mass

624.9590 Da

Monoisotopic Mass

624.50908 Da

IUPAC Name

7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

Traditional Name

7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OC(C)CCCCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)N=C(N1)N23

InChI Identifier

InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26?,27-,28-,29?,30+,31+,32+,33+,34+/m1/s1

InChI Key

OQQOMTYUIIYYMD-XWJPFPEWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monanchora arbuscula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Pyrrolidine
Carboxylic acid ester
Guanidine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.07	ChemAxon
pKa (Strongest Basic)	11.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.56 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	181.88 m³·mol⁻¹	ChemAxon
Polarizability	77.24 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049704

Chemspider ID

429322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

490397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cohen F, Overman LE: Enantioselective total synthesis of batzelladine F and definition of its structure. J Am Chem Soc. 2006 Mar 1;128(8):2604-8. doi: 10.1021/ja057433s. [PubMed:16492044 ]
Cohen F, Overman LE: Evolution of a strategy for the synthesis of structurally complex batzelladine alkaloids. Enantioselective total synthesis of the proposed structure of batzelladine F and structural revision. J Am Chem Soc. 2006 Mar 1;128(8):2594-603. doi: 10.1021/ja0574320. [PubMed:16492043 ]
Bewley CA, Ray S, Cohen F, Collins SK, Overman LE: Inhibition of HIV-1 envelope-mediated fusion by synthetic batzelladine analogues. J Nat Prod. 2004 Aug;67(8):1319-24. doi: 10.1021/np049958o. [PubMed:15332849 ]
LOTUS database [Link]

Showing NP-Card for 7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate (NP0299740)

MOL for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D MOL for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D SDF for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D-SDF for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

PDB for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D PDB for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

SMILES for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

INCHI for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

Structure for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D Structure for NP0299740 (7-[(1s,4s,6r,10r)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]heptan-2-yl (1s,4s,5s,6r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)