Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018126
PROPERTIES
| NPAID | NPA018126 |
|---|---|
| CLUSTER ID | 765 |
| NODE ID | 665 |
| NAME | Circumdatin A |
| FORMULA | C21H19N3O5 |
| MOLECULAR WEIGHT (Da) | 393.3990 |
| ACCURATE MASS (Da) | 393.1325 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Aspergillus |
| ORIGIN SPECIES | ochraceus |
| InChIKey | YWIHZIZWXOCIAO-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H19N3O5/c1-27-12-5-6-16-14(10-12)20(25)23-8-3-4-17(23)18-22-19-15(21(26)24(16)18)11-13(28-2)7-9-29-19/h5-7,9-11,17H,3-4,8H2,1-2H3 |
| SMILES | COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=CO4)OC)C5CCCN5C2=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Rahbæk, Lisa; Breinholt, Jens; Frisvad, Jens C.; Christophersen, Carsten Circumdatin A, B, and C: Three New Benzodiazepine Alkaloids Isolated from a Culture of the Fungus Aspergillus ochraceus Journal of Organic Chemistry 1999 64 (5) 1689-1692. | ||
|---|---|---|---|
| DOI | 10.1021/jo981536u | PMID | 11674237 |
