NP-MRD: Showing NP-Card for 3,4-dihydromanzamine J N-oxide (NP0037986)

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Record Information

Version

2.0

Created at

2021-06-20 20:47:17 UTC

Updated at

2021-06-30 00:10:31 UTC

NP-MRD ID

NP0037986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydromanzamine J N-oxide

Provided By

JEOL Database JEOL Logo

Description

3,4-dihydromanzamine J N-oxide is found in Amphimedon sp. 3,4-dihydromanzamine J N-oxide was first documented in 2009 (Yamada, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122473D          

 90 96  0  0  0  0            999 V2000
   -2.7715   -0.9724   -2.3785 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.4312   -0.0514   -1.7840 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.8434    0.7793   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.6601   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    1.6946   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.7202   -0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3116    2.9980    0.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9374    3.1823    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    2.3683    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6829   -1.3927    4.5714 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5349   -2.2273    3.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7743   -1.5246    2.2526 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6672   -1.5638    2.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8800    0.2268    0.6143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.2340   -0.4150 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4729    0.4216    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764   -1.9711    0.8827 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 90 96  0  0  0  0  0  0  0  0999 V2000
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   -0.0655   -2.3094   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0
 19 20  1  0
  6  8  1  0
 16 15  1  0
 17 16  1  0
 29 28  1  0
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 26 25  1  0
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 21 22  1  0
 15 14  1  0
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 20 21  1  6
  6  7  1  6
 30  6  1  0
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 18 61  1  0
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 37 85  1  0
 36 84  1  0
 35 83  1  0
  7 44  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652306202122473D          

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 35 83  1  0  0  0  0
  7 44  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0037986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])=C(C3=[N+]([O-])C([H])([H])C([H])([H])C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@@]33C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]13[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-16,25,30,34,37-38,41H,3-4,7-8,11-14,17-24,26H2/b5-1-,6-2-/t30-,34+,35-,36-/m0/s1

> <INCHI_KEY>
BKNZMGQTEAWYMY-GSXVTLMESA-N

> <FORMULA>
C36H48N4O2

> <MOLECULAR_WEIGHT>
568.806

> <EXACT_MASS>
568.377726802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.19486682396662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacosa-5,16,25-trien-25-yl]-3H,4H,9H-pyrido[3,4-b]indol-2-ium-2-olate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.615702557111257

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.878661009744963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.528348042628238

> <JCHEM_PKA_STRONGEST_BASIC>
10.600724265486608

> <JCHEM_POLAR_SURFACE_AREA>
77.36

> <JCHEM_REFRACTIVITY>
176.26389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacosa-5,16,25-trien-25-yl]-3H,4H,9H-pyrido[3,4-b]indol-2-ium-2-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 96  0  0  0  0  0  0  0  0999 V2000
   -2.7715   -0.9724   -2.3785 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.4312   -0.0514   -1.7840 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8434    0.7793   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.6601   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    1.6946   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.7202   -0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4475    1.8802   -1.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    2.9980    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    3.1136    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    3.1823    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    2.3683    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.1313    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -0.0396    4.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.3927    4.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -2.2273    3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.5246    2.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.5638    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.4953    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -0.5965    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6161   -0.8973   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6952   -1.5150   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.2022   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.3238   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -1.1997   -2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -1.9559   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548   -1.7201   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.2555    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.2268    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2340   -0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.4216    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764   -1.9711    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.8362   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.6599    0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    3.5135    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    4.5154    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    5.2424    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    4.9781    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    3.9734   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    3.2243   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    2.1664   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.4525   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    0.0068   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.5643   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.9935   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.0895    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.8758   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    2.3294    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    4.0528    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    4.0344    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.6256    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.8490    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.3666    4.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.1299    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.1973    5.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.2470    5.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.9904    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -3.2008    3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -2.4350    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -2.5536    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.3412    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4912    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.5766    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.4545   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.7797   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.3094   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -3.0145   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -2.6936   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.7287   -3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.4982   -3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -3.0299   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.7235   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -2.2273   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -2.2412   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -0.1715    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    0.4077   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    1.2325    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.4410    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.9590   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.6162    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.9402    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -2.1353    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.6483    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    4.7275    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    6.0285    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6914    5.5582    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3523    3.7776   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.4591   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    1.9807   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989   -0.4487   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -0.6033   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 19 20  1  0
  6  8  1  0
 16 15  1  0
 17 16  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 30 29  1  0
 21 22  1  0
 15 14  1  0
  4  3  1  0
  3  2  2  0
 17 18  1  0
 14 13  1  0
 16 31  1  0
  3 32  1  0
  2 42  1  0
 42 41  1  0
 41 40  1  0
 32 40  2  0
 13 12  1  0
 31 20  1  0
 12 11  1  0
 40 39  1  0
 34 33  1  0
 33 32  1  0
 19 18  1  0
 11 10  2  0
 34 39  2  0
 19  4  1  0
 39 38  1  0
 10  9  1  0
 38 37  2  0
  8  9  1  0
 37 36  1  0
 20 30  1  0
 36 35  2  0
 35 34  1  0
 20 21  1  6
  6  7  1  6
 30  6  1  0
  2  1  1  0
  6  5  1  0
 19 63  1  6
 17 59  1  0
 17 60  1  0
 31 80  1  0
 31 81  1  0
 18 61  1  0
 18 62  1  0
 30 79  1  1
  5 43  1  0
  8 45  1  0
  8 46  1  0
 15 57  1  0
 15 58  1  0
 14 55  1  0
 14 56  1  0
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
 11 50  1  0
 10 49  1  0
  9 47  1  0
  9 48  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 29 78  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 25 70  1  0
 25 71  1  0
 24 69  1  0
 23 68  1  0
 42 89  1  0
 42 90  1  0
 41 87  1  0
 41 88  1  0
 33 82  1  0
 38 86  1  0
 37 85  1  0
 36 84  1  0
 35 83  1  0
  7 44  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.772  -0.972  -2.378  0.00  0.00           O-1
HETATM    2  N   UNK     0      -3.431  -0.051  -1.784  0.00  0.00           N+1
HETATM    3  C   UNK     0      -2.843   0.779  -0.922  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.399   0.660  -0.561  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.602   1.695  -0.869  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.876   1.720  -0.620  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.448   1.880  -1.939  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.312   2.998   0.151  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.815   3.114   1.604  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.937   3.182   2.609  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.192   2.368   3.650  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.444   1.131   4.075  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.394  -0.040   4.377  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.683  -1.393   4.571  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.535  -2.227   3.281  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.774  -1.525   2.253  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.667  -1.564   2.476  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.310  -0.495   1.607  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.915  -0.597   0.122  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.616  -0.897  -0.154  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.695  -1.515  -1.609  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.988  -2.202  -2.108  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.884  -1.324  -2.937  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.220  -1.200  -2.851  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.177  -1.956  -1.972  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.155  -1.720  -0.455  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.206  -0.256   0.008  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.880   0.227   0.614  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.858   0.234  -0.415  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.473   0.422   0.051  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.076  -1.971   0.883  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.631   1.836  -0.330  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.362   2.660   0.727  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.426   3.514   0.934  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.600   4.515   1.896  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.793   5.242   1.865  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.772   4.978   0.909  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.584   3.973  -0.047  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.392   3.224  -0.035  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.873   2.166  -0.825  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.412   1.452  -2.014  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.907   0.007  -2.053  0.00  0.00           C+0
HETATM   43  H   UNK     0      -1.009   2.564  -1.383  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.452   0.994  -2.340  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.406   3.090   0.104  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.949   3.876  -0.404  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.100   2.329   1.850  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.254   4.053   1.697  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.606   4.034   2.477  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.043   2.626   4.281  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.716   0.849   3.320  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.877   1.367   4.984  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.163  -0.130   3.604  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.928   0.197   5.307  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.715  -1.247   5.064  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.288  -1.990   5.266  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.084  -3.201   3.511  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.552  -2.435   2.924  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.085  -2.554   2.252  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.920  -1.341   3.518  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.054   0.491   2.006  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.401  -0.577   1.704  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.481  -1.454  -0.263  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.357  -0.780  -2.348  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.066  -2.309  -1.646  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.676  -3.014  -2.780  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.523  -2.694  -1.295  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.379  -0.729  -3.697  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.695  -0.498  -3.536  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.051  -3.030  -2.161  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.189  -1.724  -2.329  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.040  -2.227  -0.049  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.304  -2.241  -0.007  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.969  -0.172   0.792  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.529   0.408  -0.804  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.011   1.232   1.028  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.610  -0.441   1.436  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.089   0.959  -1.101  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.488   0.616   1.125  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.601  -2.940   0.680  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.151  -2.135   0.781  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.517   2.648   1.280  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.839   4.728   2.640  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.959   6.029   2.599  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.691   5.558   0.904  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.352   3.778  -0.789  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.507   1.459  -2.012  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.082   1.981  -2.917  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.099  -0.449  -3.030  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.378  -0.603  -1.274  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   42    1                                                  
CONECT    3    4    2   32                                                  
CONECT    4    5    3   19                                                  
CONECT    5    4    6   43                                                  
CONECT    6    8    7   30    5                                             
CONECT    7    6   44                                                       
CONECT    8    6    9   45   46                                             
CONECT    9   10    8   47   48                                             
CONECT   10   11    9   49                                                  
CONECT   11   12   10   50                                                  
CONECT   12   13   11   51   52                                             
CONECT   13   14   12   53   54                                             
CONECT   14   15   13   55   56                                             
CONECT   15   16   14   57   58                                             
CONECT   16   15   17   31                                                  
CONECT   17   16   18   59   60                                             
CONECT   18   17   19   61   62                                             
CONECT   19   20   18    4   63                                             
CONECT   20   19   31   30   21                                             
CONECT   21   22   20   64   65                                             
CONECT   22   23   21   66   67                                             
CONECT   23   24   22   68                                                  
CONECT   24   25   23   69                                                  
CONECT   25   26   24   70   71                                             
CONECT   26   27   25   72   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   29   27   76   77                                             
CONECT   29   28   30   78                                                  
CONECT   30   29   20    6   79                                             
CONECT   31   16   20   80   81                                             
CONECT   32    3   40   33                                                  
CONECT   33   34   32   82                                                  
CONECT   34   33   39   35                                                  
CONECT   35   36   34   83                                                  
CONECT   36   37   35   84                                                  
CONECT   37   38   36   85                                                  
CONECT   38   39   37   86                                                  
CONECT   39   40   34   38                                                  
CONECT   40   41   32   39                                                  
CONECT   41   42   40   87   88                                             
CONECT   42    2   41   89   90                                             
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  192    0
END

RDKit          3D

90 96  0  0  0  0  0  0  0  0999 V2000
   -2.7715   -0.9724   -2.3785 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.4312   -0.0514   -1.7840 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8434    0.7793   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.6601   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    1.6946   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.7202   -0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4475    1.8802   -1.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    2.9980    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    3.1136    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    3.1823    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    2.3683    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.1313    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -0.0396    4.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.3927    4.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -2.2273    3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.5246    2.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.5638    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.4953    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -0.5965    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6161   -0.8973   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6952   -1.5150   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.2022   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.3238   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -1.1997   -2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -1.9559   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548   -1.7201   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.2555    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.2268    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2340   -0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.4216    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764   -1.9711    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.8362   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.6599    0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    3.5135    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    4.5154    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    5.2424    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    4.9781    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    3.9734   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    3.2243   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    2.1664   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.4525   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    0.0068   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.5643   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.9935   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.0895    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.8758   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    2.3294    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    4.0528    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    4.0344    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.6256    4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.8490    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.3666    4.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.1299    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.1973    5.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.2470    5.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.9904    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -3.2008    3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -2.4350    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -2.5536    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.3412    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4912    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.5766    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.4545   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.7797   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.3094   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -3.0145   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -2.6936   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.7287   -3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.4982   -3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -3.0299   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.7235   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -2.2273   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -2.2412   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -0.1715    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    0.4077   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    1.2325    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.4410    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.9590   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.6162    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.9402    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5169    2.6483    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    4.7275    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    6.0285    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6914    5.5582    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3523    3.7776   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.4591   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    1.9807   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989   -0.4487   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -0.6033   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 19 20  1  0
  6  8  1  0
 16 15  1  0
 17 16  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 30 29  1  0
 21 22  1  0
 15 14  1  0
  4  3  1  0
  3  2  2  0
 17 18  1  0
 14 13  1  0
 16 31  1  0
  3 32  1  0
  2 42  1  0
 42 41  1  0
 41 40  1  0
 32 40  2  0
 13 12  1  0
 31 20  1  0
 12 11  1  0
 40 39  1  0
 34 33  1  0
 33 32  1  0
 19 18  1  0
 11 10  2  0
 34 39  2  0
 19  4  1  0
 39 38  1  0
 10  9  1  0
 38 37  2  0
  8  9  1  0
 37 36  1  0
 20 30  1  0
 36 35  2  0
 35 34  1  0
 20 21  1  6
  6  7  1  6
 30  6  1  0
  2  1  1  0
  6  5  1  0
 19 63  1  6
 17 59  1  0
 17 60  1  0
 31 80  1  0
 31 81  1  0
 18 61  1  0
 18 62  1  0
 30 79  1  1
  5 43  1  0
  8 45  1  0
  8 46  1  0
 15 57  1  0
 15 58  1  0
 14 55  1  0
 14 56  1  0
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
 11 50  1  0
 10 49  1  0
  9 47  1  0
  9 48  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 29 78  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 25 70  1  0
 25 71  1  0
 24 69  1  0
 23 68  1  0
 42 89  1  0
 42 90  1  0
 41 87  1  0
 41 88  1  0
 33 82  1  0
 38 86  1  0
 37 85  1  0
 36 84  1  0
 35 83  1  0
  7 44  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₄O₂

Average Mass

568.8060 Da

Monoisotopic Mass

568.37773 Da

IUPAC Name

1-[(1R,2R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacosa-5,16,25-trien-25-yl]-3H,4H,9H-pyrido[3,4-b]indol-2-ium-2-olate

Traditional Name

1-[(1R,2R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacosa-5,16,25-trien-25-yl]-3H,4H,9H-pyrido[3,4-b]indol-2-ium-2-olate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])=C(C3=[N+]([O-])C([H])([H])C([H])([H])C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@@]33C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]13[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C36H48N4O2/c41-36-20-12-6-2-4-8-14-22-39-23-18-30(35(26-39)19-11-5-1-3-7-13-21-37-34(35)36)29(25-36)33-32-28(17-24-40(33)42)27-15-9-10-16-31(27)38-32/h1-2,5-6,9-10,15-16,25,30,34,37-38,41H,3-4,7-8,11-14,17-24,26H2/b5-1-,6-2-/t30-,34+,35-,36-/m0/s1

InChI Key

BKNZMGQTEAWYMY-GSXVTLMESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphimedon sp.	JEOL database	Yamada, M., et al, Tetrahedron 65, 2313 (2009)

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	3.18	ALOGPS
logP	3.62	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	176.26 m³·mol⁻¹	ChemAxon
Polarizability	66.19 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Yamada, M., et al. (2009). Yamada, M., et al, Tetrahedron 65, 2313 (2009). Tetrahedron.

Showing NP-Card for 3,4-dihydromanzamine J N-oxide (NP0037986)

MOL for NP0037986 (3,4-dihydromanzamine J N-oxide)

3D MOL for NP0037986 (3,4-dihydromanzamine J N-oxide)

3D SDF for NP0037986 (3,4-dihydromanzamine J N-oxide)

3D-SDF for NP0037986 (3,4-dihydromanzamine J N-oxide)

PDB for NP0037986 (3,4-dihydromanzamine J N-oxide)

3D PDB for NP0037986 (3,4-dihydromanzamine J N-oxide)

SMILES for NP0037986 (3,4-dihydromanzamine J N-oxide)

INCHI for NP0037986 (3,4-dihydromanzamine J N-oxide)

Structure for NP0037986 (3,4-dihydromanzamine J N-oxide)

3D Structure for NP0037986 (3,4-dihydromanzamine J N-oxide)