NP-MRD: Showing NP-Card for Chrysosporazine I (NP0020989)

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Record Information

Version

2.0

Created at

2021-01-06 06:18:27 UTC

Updated at

2024-09-03 04:15:19 UTC

NP-MRD ID

NP0020989

Natural Product DOI

https://doi.org/10.57994/0227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysosporazine I

Provided By

NPAtlas

Description

Chrysosporazine I is found in Chrysosporium sp. Chrysosporazine I was first documented in 2020 (PMID: 31975579). Based on a literature review very few articles have been published on Chrysosporazine I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

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M  END

     RDKit          3D

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 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41  3  1  0
 35  7  1  0
 44 40  1  0
 33  9  1  0
 14 12  1  0
 20 15  1  0
 29 22  1  0
 32 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 14 54  1  6
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  6
 23 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  1
 34 69  1  0
 34 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 39 74  1  0
 43 75  1  0
 43 76  1  0
M  END


  Mrv1652307042107563D          

 76 83  0  0  0  0            999 V2000
    7.8004   -1.0405   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -1.1657   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -1.2195    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -1.1487   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.1980   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.1223   -1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4483    0.3457   -1.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3920    0.4521   -2.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1140    0.8231   -2.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.1306   -3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.5603   -4.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.8455   -2.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1725   -0.0186   -2.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.3811   -2.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6844    1.4073   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.5246   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781    0.4834   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    1.3283   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    2.2001    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    2.2464   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.2311   -0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2974    0.1036    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.0996    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.3396    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -2.5704    1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -3.5446    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.3898    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.8199    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.0463    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.5662    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.9246    4.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2864   -0.3929    3.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.9843   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7063    0.4390    0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9954    0.8798   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.7975    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    2.3168   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.2128    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -1.3201    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -1.3936    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.3407    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -1.4287    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.1997    3.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6160   -1.5145    3.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -0.1165   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -0.8652   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -1.9373   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347   -1.0530   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.6930   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.5749   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.8299   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.2375   -3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -0.4995   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.0146   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.1623   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -0.1975   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    1.3150    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.8611    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    2.9463   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.8229   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8877   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -4.3723    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -3.1620   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -3.9891    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.9774    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    1.3839    4.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.8610    5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.0590   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.8055    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.6725    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.5640    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    2.4845   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    3.2640    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.3689    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -1.8494    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1222    3.9371 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 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
 36 38  2  0  0  0  0
  5 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41  3  1  0  0  0  0
 35  7  1  0  0  0  0
 44 40  1  0  0  0  0
 33  9  1  0  0  0  0
 14 12  1  0  0  0  0
 20 15  1  0  0  0  0
 29 22  1  0  0  0  0
 32 27  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  6  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 14 54  1  6  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  6  0  0  0
 23 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 39 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])O[C@@]11C(=O)N2C([H])([H])[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]1([H])C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N2O9/c1-18(36)34-15-23-28(21-12-25(39-3)30-27(13-21)41-17-43-30)33(31(44-33)20-7-5-4-6-8-20)32(37)35(23)14-22(34)9-19-10-24(38-2)29-26(11-19)40-16-42-29/h4-8,10-13,22-23,28,31H,9,14-17H2,1-3H3/t22-,23+,28+,31-,33+/m0/s1

> <INCHI_KEY>
IKMTWSYMQMGXCQ-HGSJAIJISA-N

> <FORMULA>
C33H32N2O9

> <MOLECULAR_WEIGHT>
600.624

> <EXACT_MASS>
600.210780618

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.75966333618916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,3'S,8'R,8'aS)-2'-acetyl-8'-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-hexahydro-1'H-spiro[oxirane-2,7'-pyrrolo[1,2-a]pyrazine]-6'-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.7829408346666664

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2242195644407734

> <JCHEM_POLAR_SURFACE_AREA>
108.53

> <JCHEM_REFRACTIVITY>
153.63380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,3'S,8'R,8'aS)-2'-acetyl-8'-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-tetrahydro-1'H-spiro[oxirane-2,7'-pyrrolo[1,2-a]pyrazine]-6'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 83  0  0  0  0  0  0  0  0999 V2000
    7.8004   -1.0405   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -1.1657   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -1.2195    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -1.1487   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.1980   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.1223   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.3457   -1.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3920    0.4521   -2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.8231   -2.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.1306   -3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.5603   -4.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.8455   -2.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1725   -0.0186   -2.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.3811   -2.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6844    1.4073   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.5246   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781    0.4834   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    1.3283   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    2.2001    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    2.2464   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.2311   -0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2974    0.1036    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.0996    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.3396    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -2.5704    1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -3.5446    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.3898    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.8199    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.0463    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.5662    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.9246    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.3929    3.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.9843   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7063    0.4390    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.8798   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.7975    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    2.3168   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.2128    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -1.3201    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -1.3936    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.3407    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -1.4287    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.1997    3.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -1.5145    3.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -0.1165   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -0.8652   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -1.9373   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347   -1.0530   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.6930   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.5749   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.8299   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.2375   -3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -0.4995   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.0146   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.1623   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -0.1975   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    1.3150    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.8611    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    2.9463   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.8229   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8877   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -4.3723    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -3.1620   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -3.9891    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.9774    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    1.3839    4.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.8610    5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.0590   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.8055    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.6725    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.5640    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    2.4845   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    3.2640    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.3689    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -1.8494    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1222    3.9371 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41  3  1  0
 35  7  1  0
 44 40  1  0
 33  9  1  0
 14 12  1  0
 20 15  1  0
 29 22  1  0
 32 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 14 54  1  6
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  6
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 26 62  1  0
 26 63  1  0
 26 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  1
 34 69  1  0
 34 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 39 74  1  0
 43 75  1  0
 43 76  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       7.800  -1.040  -1.707  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.492  -1.166  -0.333  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.188  -1.220   0.106  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.163  -1.149  -0.820  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.851  -1.198  -0.431  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.808  -1.122  -1.475  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.448   0.346  -1.706  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.392   0.452  -2.781  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.114   0.823  -2.292  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.086   1.131  -3.023  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.197   1.560  -4.197  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.287   0.846  -2.121  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.172  -0.019  -2.778  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.499   1.381  -2.395  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.684   1.407  -1.542  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.713   0.525  -1.853  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.878   0.483  -1.135  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.068   1.328  -0.066  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.038   2.200   0.233  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.873   2.246  -0.480  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.601   0.231  -0.959  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.297   0.104   0.290  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.969  -1.100   0.554  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.641  -1.340   1.714  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.295  -2.570   1.915  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.249  -3.545   0.914  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.686  -0.390   2.692  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.026   0.820   2.458  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.355   1.046   1.286  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.255   1.566   3.625  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.222   0.925   4.426  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.286  -0.393   3.925  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.302   0.984  -0.915  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.706   0.439   0.025  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.995   0.880  -0.452  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.775   1.798   0.274  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.106   2.317  -0.146  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.284   2.213   1.386  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.553  -1.320   0.905  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.554  -1.394   1.860  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.876  -1.341   1.432  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.721  -1.429   2.531  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.926  -1.200   3.692  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.616  -1.515   3.232  0.00  0.00           O+0
HETATM   45  H   UNK     0       7.314  -0.117  -2.114  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.894  -0.865  -1.813  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.476  -1.937  -2.278  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.435  -1.053  -1.863  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.940  -1.693  -1.110  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.168  -1.575  -2.429  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.374   0.830  -2.098  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.698   1.238  -3.533  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.416  -0.500  -3.351  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.637   2.015  -3.319  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.596  -0.162  -2.698  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.697  -0.198  -1.358  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.984   1.315   0.520  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.226   2.861   1.095  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.111   2.946  -0.198  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.325  -0.823  -1.304  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.959  -1.888  -0.201  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.940  -4.372   1.230  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.557  -3.162  -0.094  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.238  -3.989   0.772  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.858   1.977   1.129  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.215   1.384   4.281  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.913   0.861   5.487  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.490   2.059  -0.665  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.594   0.806   1.066  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.610  -0.673   0.015  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.881   1.564   0.092  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.144   2.485  -1.251  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.293   3.264   0.407  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.544  -1.369   1.281  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.268  -1.849   4.499  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.003  -0.122   3.937  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   35   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   33                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21   14                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   12   54                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   15   59                                                  
CONECT   21   12   22   33   60                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   62   63   64                                             
CONECT   27   24   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   22   65                                                  
CONECT   30   28   31                                                       
CONECT   31   30   32   66   67                                             
CONECT   32   31   27                                                       
CONECT   33   21   34    9   68                                             
CONECT   34   33   35   69   70                                             
CONECT   35   34   36    7                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   71   72   73                                             
CONECT   38   36                                                            
CONECT   39    5   40   74                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42    3                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   75   76                                             
CONECT   44   43   40                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   43                                                            
CONECT   76   43                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END

RDKit          3D

76 83  0  0  0  0  0  0  0  0999 V2000
    7.8004   -1.0405   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -1.1657   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -1.2195    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -1.1487   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.1980   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.1223   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.3457   -1.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3920    0.4521   -2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.8231   -2.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.1306   -3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.5603   -4.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.8455   -2.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1725   -0.0186   -2.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.3811   -2.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6844    1.4073   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.5246   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781    0.4834   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    1.3283   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    2.2001    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    2.2464   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.2311   -0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2974    0.1036    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.0996    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.3396    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -2.5704    1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -3.5446    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.3898    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.8199    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.0463    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.5662    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.9246    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.3929    3.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.9843   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7063    0.4390    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.8798   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.7975    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    2.3168   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.2128    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -1.3201    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -1.3936    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.3407    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -1.4287    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.1997    3.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -1.5145    3.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -0.1165   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -0.8652   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -1.9373   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347   -1.0530   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.6930   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.5749   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.8299   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    1.2375   -3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -0.4995   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.0146   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.1623   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -0.1975   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    1.3150    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.8611    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    2.9463   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.8229   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8877   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -4.3723    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -3.1620   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -3.9891    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.9774    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    1.3839    4.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.8610    5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.0590   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.8055    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.6725    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.5640    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    2.4845   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    3.2640    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.3689    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -1.8494    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.1222    3.9371 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 21 33  1  0
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  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
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 43 44  1  0
 41  3  1  0
 35  7  1  0
 44 40  1  0
 33  9  1  0
 14 12  1  0
 20 15  1  0
 29 22  1  0
 32 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
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 34 69  1  0
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 37 72  1  0
 37 73  1  0
 39 74  1  0
 43 75  1  0
 43 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂N₂O₉

Average Mass

600.6240 Da

Monoisotopic Mass

600.21078 Da

IUPAC Name

(2R,3S,3'S,8'R,8'aS)-2'-acetyl-8'-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-hexahydro-1'H-spiro[oxirane-2,7'-pyrrolo[1,2-a]pyrazine]-6'-one

Traditional Name

(2R,3S,3'S,8'R,8'aS)-2'-acetyl-8'-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-phenyl-tetrahydro-1'H-spiro[oxirane-2,7'-pyrrolo[1,2-a]pyrazine]-6'-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H]2CN3[C@H](CN2C(C)=O)[C@@H](C2=CC4=C(OCO4)C(OC)=C2)[C@]2(O[C@H]2C2=CC=CC=C2)C3=O)=CC2=C1OCO2

InChI Identifier

InChI=1S/C33H32N2O9/c1-18(36)34-15-23-28(21-12-25(39-3)30-27(13-21)41-17-43-30)33(31(44-33)20-7-5-4-6-8-20)32(37)35(23)14-22(34)9-19-10-24(38-2)29-26(11-19)40-16-42-29/h4-8,10-13,22-23,28,31H,9,14-17H2,1-3H3/t22-,23+,28+,31-,33+/m0/s1

InChI Key

IKMTWSYMQMGXCQ-HGSJAIJISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	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
Chrysosporium sp. CMB-F294		Not Available
Chrysosporium sp.	NPAtlas	31975579

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	3.22	ALOGPS
logP	2.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.63 m³·mol⁻¹	ChemAxon
Polarizability	61.76 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028572

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81369489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mohamed OG, Salim AA, Khalil ZG, Elbanna AH, Bernhardt PV, Capon RJ: Chrysosporazines F-M: P-Glycoprotein Inhibitory Phenylpropanoid Piperazines from an Australian Marine Fish Derived Fungus, Chrysosporium sp. CMB-F294. J Nat Prod. 2020 Feb 28;83(2):497-504. doi: 10.1021/acs.jnatprod.9b01181. Epub 2020 Jan 24. [PubMed:31975579 ]
DOI: 10.1021/acs.jnatprod.9b01181
PMID: 31975579

Showing NP-Card for Chrysosporazine I (NP0020989)

MOL for NP0020989 (Chrysosporazine I)

3D MOL for NP0020989 (Chrysosporazine I)

3D SDF for NP0020989 (Chrysosporazine I)

3D-SDF for NP0020989 (Chrysosporazine I)

PDB for NP0020989 (Chrysosporazine I)

3D PDB for NP0020989 (Chrysosporazine I)

SMILES for NP0020989 (Chrysosporazine I)

INCHI for NP0020989 (Chrysosporazine I)

Structure for NP0020989 (Chrysosporazine I)

3D Structure for NP0020989 (Chrysosporazine I)