Chem
J-GLOBAL ID：200907020741710812   Nikkaji number：J2.449.455A

Simaomicin α

シマオマイシンα
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C28H25NO10
Molecular formula furigana： C28-H25-N-O10
Molecular weight： 535.505
InChI： InChI=1S/C28H25NO10/c1-9-6-10-16(28(35)29(9)2)22(33)19-15-11(7-14-18(19)24(10)38-8-37-14)25(36-3)27-20(21(15)32)23(34)17-12(30)4-5-13(31)26(17)39-27/h6,12-14,30-33H,4-5,7-8H2,1-3H3/t12-,13-,14-/m0/s1
InChI key： DQPBSXMRMTWOAQ-IHRRRGAJSA-N
SMILES： COc1c2C[C@@H]3OCOc4c3c(c(O)c3c4cc(C)n(C)c3=O)c2c(O)c2c1oc1[C@@H](O)CC[C@H](O)c1c2=O
Systematic name  (3)：
  • 1,2,6,7,10,11,12,13-オクタヒドロ-2,3-ジメチル-5,6β-メチレンジオキシ-8-メトキシ-10β,13α,15,16-テトラヒドロキシ-14H-9-オキサ-2-アザヘキサフェン-1,14-ジオン
  • (7S,10S,17S)-3,7,10,28-テトラヒドロキシ-14-メトキシ-24,25-ジメチル-12,18,20-トリオキサ-25-アザヘプタシクロ[15.11.1.02,15.04,13.06,11.021,29.022,27]ノナコサ-1(29),2(15),3,6(11),13,21,23,27-オクタエン-5,26-ジオン
  • (7S,10S,17S)-3,7,10,28-tetrahydroxy-14-methoxy-24,25-dimethyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(29),2(15),3,6(11),13,21,23,27-octaene-5,26-dione
Other name (3)：
  • 1,2,6,7,10,11,12,13-Octahydro-2,3-dimethyl-5,6β-methylenedioxy-8-methoxy-10β,13α,15,16-tetrahydroxy-14H-9-oxa-2-azahexaphene-1,14-dione
  • Simaomicin α
  • シマオマイシンα
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