Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005727558 | Gold | 3 |
| CCMSLIB00005727385 | Gold | 3 |
| CCMSLIB00005727411 | Gold | 3 |
| CCMSLIB00005727854 | Gold | 3 |
| CCMSLIB00005727881 | Gold | 3 |
COMPOUND NPA017721
PROPERTIES
| NPAID | NPA017721 |
|---|---|
| CLUSTER ID | 1934 |
| NODE ID | 1555 |
| NAME | Neoxaline |
| FORMULA | C23H25N5O4 |
| MOLECULAR WEIGHT (Da) | 435.4840 |
| ACCURATE MASS (Da) | 435.1907 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Aspergillus |
| ORIGIN SPECIES | japonicus Fg-551 |
| InChIKey | HHLNXXASUKFCCX-OWFGATTCSA-N |
| InChI | InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m1/s1 |
| SMILES | C=CC(C)(C)[C@]12C[C@@H](O)C(=O)N3/C(=C/C4=CN=CN4)C(=O)N[C@@]31N(OC)C1=CC=CC=C12 |
ORIGINAL ISOLATION REFERENCE
| CITATION | KONDA, YAEKO; ONDA, MASAYUKI; HIRANO, ATSUSHI; OMURA, SATOSHI Oxaline and neoxaline Chemical and Pharmaceutical Bulletin 1980 28 (10) 2987-2993. | ||
|---|---|---|---|
| DOI | 10.1248/cpb.28.2987 | PMID | - |
SYNTHESES
| CITATION 1 | Ideguchi T; Yamada T; Shirahata T; Hirose T; Sugawara A; Kobayashi Y; Ōmura S; Sunazuka T Asymmetric total synthesis of neoxaline. Journal of the American Chemical Society 2013 135 (34) 12568-71. DOI: 10.1021/ja406657v PMID: 23957424 | ||
|---|---|---|---|
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC(C)(C=C)[C@]12CC(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O | KONDA, YAEKO; ONDA, MASAYUKI; HIRANO, ATSUSHI; OMURA, SATOSHI Oxaline and neoxaline Chemical and Pharmaceutical Bulletin 1980 28 (10) 2987-2993. DOI: 10.1248/cpb.28.2987 | ||
| 2 | C=CC(C)(C)[C@]12C[C@@H](O)C(=O)N3/C(=C/C4=CN=CN4)C(=O)N[C@@]31N(OC)C1=CC=CC=C12 | Ideguchi T; Yamada T; Shirahata T; Hirose T; Sugawara A; Kobayashi Y; Ōmura S; Sunazuka T Asymmetric total synthesis of neoxaline. Journal of the American Chemical Society 2013 135 (34) 12568-71. DOI: 10.1021/ja406657v PMID: 23957424 | ||
