Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA016018
PROPERTIES
| NPAID | NPA016018 |
|---|---|
| CLUSTER ID | 394 |
| NODE ID | 11 |
| NAME | Isochaetominine |
| FORMULA | C22H18N4O4 |
| MOLECULAR WEIGHT (Da) | 402.4100 |
| ACCURATE MASS (Da) | 402.1328 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Aspergillus |
| ORIGIN SPECIES | fumigatus |
| InChIKey | GEURDGODABUDHB-DQQPYCQWSA-N |
| InChI | InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17-,21+,22+/m0/s1 |
| SMILES | C[C@H]1C(=O)N2C3=CC=CC=C3[C@]3(O)C[C@H](N4C=NC5=CC=CC=C5C4=O)C(=O)N1[C@H]23 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Xie, Fei; Li, Xiao-Bin; Zhou, Jin-Chuan; Xu, Qing-Qing; Wang, Xiao-Ning; Yuan, Hui-Qing; Lou, Hong-Xiang Secondary Metabolites from Aspergillus fumigatus, an Endophytic Fungus from the Liverwort Heteroscyphus tener (Steph.) Schiffn Chemistry and Biodiversity 2015 12 (9) 1313-1321. | ||
|---|---|---|---|
| DOI | 10.1002/cbdv.201400317 | PMID | 26363876 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O | Xie, Fei; Li, Xiao-Bin; Zhou, Jin-Chuan; Xu, Qing-Qing; Wang, Xiao-Ning; Yuan, Hui-Qing; Lou, Hong-Xiang Secondary Metabolites from Aspergillus fumigatus, an Endophytic Fungus from the Liverwort Heteroscyphus tener (Steph.) Schiffn Chemistry and Biodiversity 2015 12 (9) 1313-1321. DOI: 10.1002/cbdv.201400317 PMID: 26363876 | ||
| 2 | C[C@H]1C(=O)N2C3=CC=CC=C3[C@]3(O)C[C@H](N4C=NC5=CC=CC=C5C4=O)C(=O)N1[C@H]23 | Huang, Peiqiang; Mao, Zhongyi; Geng, Hui Enantioselective Total Synthesis and Structural Revision of (－)-Isochaetominine. Chinese Journal of Organic Chemistry 2016 36 (2) 315. DOI: 10.6023/cjoc201512015 | ||
