NP-MRD: Showing NP-Card for Liensinine diperchlorate (NP0138824)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 19:18:47 UTC

Updated at

2022-06-29 19:18:47 UTC

NP-MRD ID

NP0138824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Liensinine diperchlorate

Description

Liensinine diperchlorate belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on Liensinine diperchlorate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221182D          

 55 58  0  0  1  0            999 V2000
   -3.1437    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    2.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7147    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    5.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.6042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5721   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -3.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7292    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 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
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 43  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
  -10.8672   -0.8574    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8158   -1.2677    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -0.8202    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2498    0.0436    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    0.4835    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569    0.0581    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -0.8204   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -1.2653   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8485   -2.1362   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240   -2.5811   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.4839    1.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8643    0.7764   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    1.2061   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.5417    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.9143    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    1.9365    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    2.3690    0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    0.6035    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -0.3439    0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -0.3652   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.2468    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -0.2739   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.4255   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.5444   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -0.5120   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -0.6302   -2.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -0.7843   -3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.4483   -3.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -1.4020   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.3794   -1.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098   -2.5550   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -0.1593   -0.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0499   -0.0457    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    0.0264    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -1.0987    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660   -1.0166    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    0.2028    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6524    0.3474    1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245    1.3477    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322    1.2552    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.2371    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.6303    1.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.5149    2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986    2.3814    2.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6120    1.4318    2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.7195   -1.2072 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3542    0.0134   -0.0089 Cl  0  0  0  0  0  4  0  0  0  0  0  0
   -0.6014   -0.8175    1.4366 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8652    1.6244    0.1787 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2454   -0.0900   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.3726   -0.9178 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3537   -0.0174   -0.0155 Cl  0  0  0  0  0  4  0  0  0  0  0  0
   -0.8572    0.2429    1.5751 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3062   -1.2886   -0.6518 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2721   -0.5174   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8328   -1.4119    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8699    0.2184    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8184   -1.1042    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0413    0.3916    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -1.1606   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356   -3.3016   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -1.7109   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -2.9655   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -0.3692    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    1.5821   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -0.0994   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    3.3128    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    3.9632    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    3.3501    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.1325    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.6620   -3.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.8423   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.7904   -3.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -0.0123   -4.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -0.7558   -4.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.5736   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -1.2259   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -2.4314   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985   -3.3459   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -2.9692   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -2.2834    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.6859   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.9133    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.8457    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467   -2.0940    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -1.8900    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003   -0.4062    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9916    2.2999    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    2.1926    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -0.7903   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    1.3072    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    0.7201    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    2.5032    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    2.6795    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    3.2611    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1954    0.9133    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4866    2.0557    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.0108    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.2079    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 47  1  0
 47 46  1  0
 47 48  1  0
 47 49  1  0
 55 52  1  0
 52 51  1  0
 52 53  1  0
 52 54  1  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  6  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 41  2  0
 41 18  1  0
 18 19  1  0
 19 20  1  0
 20 25  2  0
 25 26  1  0
 26 27  1  0
 25 24  1  0
 24 23  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 32 22  1  0
 22 21  2  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 11 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45  5  1  0
  5  4  2  0
  4  3  1  0
  5  6  1  0
 14 13  1  0
 21 20  1  0
 22 23  1  0
 40 34  1  0
 50 98  1  0
 55 99  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
  7 60  1  0
 11 64  1  1
 12 65  1  0
 12 66  1  0
 41 90  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 24 71  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  6
 33 83  1  0
 33 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 21 70  1  0
 17 69  1  0
 15 68  1  0
 14 67  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
  4 59  1  0
M  CHG  8  46  -1  47   3  48  -1  49  -1  51  -1  52   3  53  -1  54  -1
M  END


  Mrv1652306292221182D          

 55 58  0  0  1  0            999 V2000
   -3.1437    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    2.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7147    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    5.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.6042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5721   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -3.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7292    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 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
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 43  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[Cl](=O)(=O)=O.O[Cl](=O)(=O)=O.COC1=C(OC)C=C2[C@@H](CC3=CC(OC4=C(OC)C=C5CCN(C)[C@H](CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O6.2ClHO4/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2;2*2-1(3,4)5/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3;2*(H,2,3,4,5)/t30-,31-;;/m1../s1

> <INCHI_KEY>
BGUPXKYVHOSZPY-ZAMYOOMVSA-N

> <FORMULA>
C37H44Cl2N2O14

> <MOLECULAR_WEIGHT>
811.66

> <EXACT_MASS>
810.2169595

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.13110016763083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenol; bis(perchloric acid)

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.861802618434843

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.2414648455803

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.880836324857537

> <JCHEM_PKA_STRONGEST_BASIC>
8.295092413975105

> <JCHEM_POLAR_SURFACE_AREA>
83.86000000000001

> <JCHEM_REFRACTIVITY>
177.43039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenol; bis(perchloric acid)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -5.868   5.476   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.868   3.936   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.202   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.202   1.626   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.868   0.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.868  -0.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.535  -1.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.201  -0.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.201   0.856   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.535   1.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.535   3.166   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.201   3.936   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.201   5.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.535   6.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.535   7.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.201   8.556   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.867   7.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.867   6.246   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.201  10.096   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.867  -1.454   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.533  -0.684   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.533   0.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.800   1.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.134   0.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.134  -0.684   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.800  -1.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.468  -1.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.468  -2.994   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.801  -3.764   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.135  -2.994   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.469  -3.764   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.469  -5.304   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.135  -6.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.801  -5.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.468  -6.074   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.134  -5.304   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.134  -3.764   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.800  -2.994   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.802  -6.074   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.136  -5.304   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.802  -2.994   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.136  -3.764   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.867   1.626   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.535  -2.994   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.201  -3.764   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.976  -1.540   0.000  0.00  0.00           O+0
HETATM   47 Cl   UNK     0      14.976   0.000   0.000  0.00  0.00          Cl+0
HETATM   48  O   UNK     0      14.976   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      16.516  -0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.436   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000 -12.234   0.000  0.00  0.00           O+0
HETATM   52 Cl   UNK     0       0.000 -10.694   0.000  0.00  0.00          Cl+0
HETATM   53  O   UNK     0       0.000  -9.154   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.540 -10.694   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.540 -10.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   38                                                  
CONECT   38   37                                                            
CONECT   39   32   40                                                       
CONECT   40   39                                                            
CONECT   41   31   42                                                       
CONECT   42   41                                                            
CONECT   43   22                                                            
CONECT   44    7   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   52                                                            
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
Liensinine diperchloric acid	Generator

Chemical Formula

C₃₇H₄₄Cl₂N₂O₁₄

Average Mass

811.6600 Da

Monoisotopic Mass

810.21696 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

5088-90-4

SMILES

O[Cl](=O)(=O)=O.O[Cl](=O)(=O)=O.COC1=C(OC)C=C2[C@@H](CC3=CC(OC4=C(OC)C=C5CCN(C)[C@H](CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1

InChI Identifier

InChI=1S/C37H42N2O6.2ClHO4/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2;2*2-1(3,4)5/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3;2*(H,2,3,4,5)/t30-,31-;;/m1../s1

InChI Key

BGUPXKYVHOSZPY-ZAMYOOMVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Alkyl aryl ether
Benzenoid
Organic perchlorate
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Organic chlorate
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

60599174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131674030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Liensinine diperchlorate (NP0138824)

MOL for NP0138824 (Liensinine diperchlorate)

3D MOL for NP0138824 (Liensinine diperchlorate)

3D SDF for NP0138824 (Liensinine diperchlorate)

3D-SDF for NP0138824 (Liensinine diperchlorate)

PDB for NP0138824 (Liensinine diperchlorate)

3D PDB for NP0138824 (Liensinine diperchlorate)

SMILES for NP0138824 (Liensinine diperchlorate)

INCHI for NP0138824 (Liensinine diperchlorate)

Structure for NP0138824 (Liensinine diperchlorate)

3D Structure for NP0138824 (Liensinine diperchlorate)