Chem
J-GLOBAL ID：200907007091119832   Nikkaji number：J2.771.075A

Thalsimine

タルシミン
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： C38H40N2O7
Molecular formula furigana： C38-H40-N2-O7
Molecular weight： 636.745
InChI： InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1
InChI key： YWNUNVSMOKMJMG-LJAQVGFWSA-N
SMILES： COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6C(=NCCc6cc5OC)Cc5ccc(Oc1c2)cc5)c34
Systematic name  (3)：
  • (1S)-1′,2′-ジデヒドロ-5,6,6′,12-テトラメトキシ-2,18′-ジメチル-7′,8-エポキシ-5′,18′-セコタルマン
  • (14S)-9,19,20,21,25-ペンタメトキシ-15-メチル-7,23-ジオキサ-15,30-ジアザヘプタシクロ[22.6.2.23,6.18,12.114,18.027,31.022,33]ヘキサトリアコンタ-1(30),3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-トリデカエン
  • (14S)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-tridecaene
Other name (3)：
  • (1S)-1′,2′-Didehydro-5,6,6′,12-tetramethoxy-2,18′-dimethyl-7′,8-epoxy-5′,18′-secothalman
  • Thalsimine
  • タルシミン
CAS registry number： 5525-36-0
KEGG COMPOUND： C09661
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