NP-MRD: Showing NP-Card for Prolinimine D (NP0017459)

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Record Information

Version

2.0

Created at

2021-01-06 02:10:09 UTC

Updated at

2024-09-03 04:14:51 UTC

NP-MRD ID

NP0017459

Natural Product DOI

https://doi.org/10.57994/0064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prolinimine D

Provided By

NPAtlas

Description

Prolinimine D is found in Trichoderma. Based on a literature review very few articles have been published on methyl (2S)-1-{[(5-{[2-({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl)-5-{[5-({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl)furan-2-yl]methyl}furan-3-yl]methyl}furan-2-yl)methylidene]amino}pyrrolidine-2-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

 92 97  0  0  0  0            999 V2000
   10.8910   -1.7430   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116   -2.0880   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004   -1.8136    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038   -1.2346    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -2.1473    0.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0494   -3.1716    2.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6081   -4.4263    1.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8749   -3.8021    0.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8361   -2.8037   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -2.5122   -1.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -1.6339   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -0.8242   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.2588   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    0.7696   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    0.0010   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2350    0.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5765    0.3224   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.6572   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.0590   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -0.6978   -2.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6302   -0.9961   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.2326   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -2.1261   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -0.8232   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -0.2086    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079   -0.6912    0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -1.8470    1.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -3.0985    0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7463   -3.3796    1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7649   -2.8280    2.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4087   -2.1592    2.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4529   -3.0606    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937   -3.4105    4.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -3.5696    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -4.4330    3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -0.1966   -1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.2765   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    2.3857   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.5561   -1.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.7443   -1.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    5.0211   -1.9652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8975    6.5048   -2.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4452    6.9051   -2.3301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8646    6.0616   -1.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2640    6.5185    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    5.8430    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    7.6445    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    8.0980    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    1.4422   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.9307   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5381   -2.5748    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1736   -1.4244   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167   -0.8718    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.2321    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -2.8635    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207   -3.3335    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -5.0568    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229   -4.9152    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.3082    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -4.5437   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -1.5095   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    0.6202   -3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.6310   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -0.5339    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    1.2175    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -1.6950   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.6146   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.0012   -3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -3.1490   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -2.9242    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    0.9069   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459   -3.8965    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3617   -2.9499   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4738   -2.8877    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962   -4.4625    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5327   -2.0386    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9137   -3.6280    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408   -1.2765    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -3.9367    4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -4.7212    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -5.3687    3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    2.2016   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    4.8286   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    4.4112   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    7.0680   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    6.7061   -3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    7.9787   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    6.5105   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    5.9829   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    8.7171    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    8.7067    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    7.2483    2.7242 H   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  2  0  0  0  0
  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 37  2  0  0  0  0
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 37 49  1  0  0  0  0
 15 50  1  0  0  0  0
  9  5  1  0  0  0  0
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 49 17  1  0  0  0  0
 36 21  1  0  0  0  0
 44 40  1  0  0  0  0
 31 27  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  5 54  1  1  0  0  0
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 48 90  1  0  0  0  0
 48 91  1  0  0  0  0
 48 92  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   10.8910   -1.7430   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116   -2.0880   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004   -1.8136    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038   -1.2346    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -2.1473    0.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0494   -3.1716    2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -4.4263    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -3.8021    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -2.8037   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -2.5122   -1.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -1.6339   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -0.8242   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.2588   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    0.7696   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    0.0010   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2350    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    0.3224   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.6572   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.0590   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -0.6978   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.9961   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.2326   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -2.1261   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -0.8232   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0602   -1.8470    1.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4452    6.9051   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    6.0616   -1.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2640    6.5185    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    5.8430    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    7.6445    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    8.0980    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    1.4422   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.9307   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5381   -2.5748    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1736   -1.4244   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107263D          

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M  END
> <DATABASE_ID>
NP0017459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=N\N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C1=C([H])C([H])=C(O1)C([H])([H])C1=C([H])C(=C(O1)C(\[H])=N\N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O1)C(\[H])=N/N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N6O9/c1-45-33(42)29-7-4-14-39(29)36-20-26-12-10-24(48-26)17-23-18-28(50-32(23)22-38-41-16-6-9-31(41)35(44)47-3)19-25-11-13-27(49-25)21-37-40-15-5-8-30(40)34(43)46-2/h10-13,18,20-22,29-31H,4-9,14-17,19H2,1-3H3/b36-20-,37-21-,38-22+/t29-,30-,31-/m0/s1

> <INCHI_KEY>
ZCTHYOZJCUOZGQ-CHQNGUEUSA-N

> <FORMULA>
C35H42N6O9

> <MOLECULAR_WEIGHT>
690.754

> <EXACT_MASS>
690.301326956

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.1586582148127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-1-[(Z)-{[5-({5-[(1E)-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl]-4-({5-[(1Z)-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl]furan-2-yl}methyl)furan-2-yl}methyl)furan-2-yl]methylidene}amino]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.065329088

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5864355489460507

> <JCHEM_POLAR_SURFACE_AREA>
165.11999999999995

> <JCHEM_REFRACTIVITY>
182.37949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(Z)-{[5-({5-[(1E)-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl]-4-({5-[(1Z)-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl]furan-2-yl}methyl)furan-2-yl}methyl)furan-2-yl]methylidene}amino]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   10.8910   -1.7430   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116   -2.0880   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004   -1.8136    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038   -1.2346    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -2.1473    0.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0494   -3.1716    2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -4.4263    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -3.8021    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -2.8037   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -2.5122   -1.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -1.6339   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -0.8242   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.2588   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    0.7696   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    0.0010   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2350    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    0.3224   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.6572   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.0590   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -0.6978   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.9961   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.2326   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -2.1261   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -0.8232   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -0.2086    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079   -0.6912    0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -1.8470    1.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -3.0985    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463   -3.3796    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7649   -2.8280    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4087   -2.1592    2.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4529   -3.0606    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937   -3.4105    4.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -3.5696    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -4.4330    3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -0.1966   -1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.2765   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    2.3857   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.5561   -1.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.7443   -1.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    5.0211   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    6.5048   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    6.9051   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    6.0616   -1.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2640    6.5185    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    5.8430    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    7.6445    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    8.0980    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    1.4422   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.9307   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5381   -2.5748    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1736   -1.4244   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167   -0.8718    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.2321    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -2.8635    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207   -3.3335    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -5.0568    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229   -4.9152    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.3082    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -4.5437   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -1.5095   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    0.6202   -3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.6310   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -0.5339    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    1.2175    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -1.6950   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.6146   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.0012   -3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -3.1490   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -2.9242    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    0.9069   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459   -3.8965    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3617   -2.9499   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4738   -2.8877    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962   -4.4625    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5327   -2.0386    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9137   -3.6280    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408   -1.2765    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -3.9367    4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -4.7212    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -5.3687    3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    2.2016   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    4.8286   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    4.4112   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    7.0680   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    6.7061   -3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    7.9787   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    6.5105   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    5.9829   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    8.7171    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    8.7067    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    7.2483    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  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  2  0
 32 34  1  0
 34 35  1  0
 24 36  1  0
 19 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 37 49  1  0
 15 50  1  0
  9  5  1  0
 50 12  1  0
 49 17  1  0
 36 21  1  0
 44 40  1  0
 31 27  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  1
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 11 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  1
 35 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  1
 48 90  1  0
 48 91  1  0
 48 92  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.891  -1.743  -0.159  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.512  -2.088  -0.146  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.700  -1.814   0.920  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.204  -1.235   1.923  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.248  -2.147   0.997  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.049  -3.172   2.079  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.608  -4.426   1.331  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.875  -3.802   0.130  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.836  -2.804  -0.267  0.00  0.00           N+0
HETATM   10  N   UNK     0       7.300  -2.512  -1.524  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.824  -1.634  -2.305  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.685  -0.824  -1.919  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.250   0.259  -2.692  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.165   0.770  -2.022  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.982   0.001  -0.895  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.906   0.235   0.095  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.577   0.322  -0.615  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.824  -0.657  -1.196  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.332  -0.059  -1.718  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.458  -0.698  -2.429  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.630  -0.996  -1.613  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.900  -2.233  -1.085  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.065  -2.126  -0.393  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.491  -0.823  -0.509  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.677  -0.209   0.045  0.00  0.00           C+0
HETATM   26  N   UNK     0      -6.608  -0.691   0.687  0.00  0.00           N+0
HETATM   27  N   UNK     0      -7.060  -1.847   1.195  0.00  0.00           N+0
HETATM   28  C   UNK     0      -7.355  -3.099   0.470  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.746  -3.380   1.011  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.765  -2.828   2.407  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.409  -2.159   2.568  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.453  -3.061   3.238  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.694  -3.410   4.432  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.297  -3.570   2.678  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.418  -4.433   3.375  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.579  -0.197  -1.258  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.198   1.276  -1.411  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.133   2.386  -1.726  0.00  0.00           C+0
HETATM   39  N   UNK     0      -0.815   3.556  -1.359  0.00  0.00           N+0
HETATM   40  N   UNK     0      -1.480   4.744  -1.516  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.832   5.021  -1.965  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.898   6.505  -2.273  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.445   6.905  -2.330  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.865   6.062  -1.218  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.264   6.519   0.121  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.106   5.843   0.752  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.771   7.644   0.734  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.132   8.098   2.009  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.930   1.442  -0.769  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.906  -0.931  -0.877  0.00  0.00           O+0
HETATM   51  H   UNK     0      11.538  -2.575   0.173  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.174  -1.424  -1.202  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.117  -0.872   0.491  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.665  -1.232   1.148  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.153  -2.864   2.679  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.921  -3.333   2.722  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.943  -5.057   1.939  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.523  -4.915   0.985  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.982  -3.308   0.585  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.618  -4.544  -0.628  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.312  -1.510  -3.286  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.672   0.620  -3.617  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.606   1.631  -2.385  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.882  -0.534   0.887  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.081   1.218   0.566  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.080  -1.695  -1.240  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.073  -1.615  -2.957  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.755  -0.001  -3.261  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.322  -3.149  -1.176  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.548  -2.924   0.143  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.772   0.907  -0.138  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.646  -3.897   0.708  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.362  -2.950  -0.624  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.474  -2.888   0.336  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.996  -4.463   0.985  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.533  -2.039   2.471  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.914  -3.628   3.174  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.541  -1.276   3.193  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.951  -3.937   4.243  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.609  -4.721   2.670  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.888  -5.369   3.720  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.039   2.202  -2.246  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.578   4.829  -1.162  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.029   4.411  -2.883  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.456   7.068  -1.486  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.417   6.706  -3.232  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.273   7.979  -2.230  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.044   6.511  -3.297  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.232   5.983  -1.354  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.051   8.717   1.992  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.315   8.707   2.478  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.313   7.248   2.724  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10    5                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   61                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17   64   65                                             
CONECT   17   16   18   49                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   36                                                  
CONECT   22   21   23   69                                                  
CONECT   23   22   24   70                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26   71                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   31   76   77                                             
CONECT   31   30   32   27   78                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   79   80   81                                             
CONECT   36   24   21                                                       
CONECT   37   19   38   49                                                  
CONECT   38   37   39   82                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   83   84                                             
CONECT   42   41   43   85   86                                             
CONECT   43   42   44   87   88                                             
CONECT   44   43   45   40   89                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   90   91   92                                             
CONECT   49   37   17                                                       
CONECT   50   15   12                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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 31 27  1  0
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  1 52  1  0
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  8 59  1  0
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 22 69  1  0
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 25 71  1  0
 28 72  1  0
 28 73  1  0
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 30 76  1  0
 30 77  1  0
 31 78  1  1
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 35 80  1  0
 35 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  1
 48 90  1  0
 48 91  1  0
 48 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2S)-1-{[(5-{[2-({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl)-5-{[5-({[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl)furan-2-yl]methyl}furan-3-yl]methyl}furan-2-yl)methylidene]amino}pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₃₅H₄₂N₆O₉

Average Mass

690.7540 Da

Monoisotopic Mass

690.30133 Da

IUPAC Name

methyl (2S)-1-[(Z)-{[5-({5-[(1E)-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl]-4-({5-[(1Z)-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]imino}methyl]furan-2-yl}methyl)furan-2-yl}methyl)furan-2-yl]methylidene}amino]pyrrolidine-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1CCCN1N=CC1=CC=C(CC2=CC(CC3=CC=C(O3)C=NN3CCC[C@H]3C(=O)OC)=C(O2)C=NN2CCC[C@H]2C(=O)OC)O1

InChI Identifier

InChI=1S/C35H42N6O9/c1-45-33(42)29-7-4-14-39(29)36-20-26-12-10-24(48-26)17-23-18-28(50-32(23)22-38-41-16-6-9-31(41)35(44)47-3)19-25-11-13-27(49-25)21-37-40-15-5-8-30(40)34(43)46-2/h10-13,18,20-22,29-31H,4-9,14-17,19H2,1-3H3/t29-,30-,31-/m0/s1

InChI Key

ZCTHYOZJCUOZGQ-CHQNGUEUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma	NPAtlas	29314856

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	2.07	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	165.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	182.38 m³·mol⁻¹	ChemAxon
Polarizability	74.16 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

NPAtlas ID

NPA023905

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Prolinimine D (NP0017459)

MOL for NP0017459 (Prolinimine D)

3D MOL for NP0017459 (Prolinimine D)

3D SDF for NP0017459 (Prolinimine D)

3D-SDF for NP0017459 (Prolinimine D)

PDB for NP0017459 (Prolinimine D)

3D PDB for NP0017459 (Prolinimine D)

SMILES for NP0017459 (Prolinimine D)

INCHI for NP0017459 (Prolinimine D)

Structure for NP0017459 (Prolinimine D)

3D Structure for NP0017459 (Prolinimine D)