Chem
J-GLOBAL ID：200907003725405820   Nikkaji number：J2.500.818I

Leucanthumsine B

ロイカンツムシンB
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： C34H47NO7
Molecular formula furigana： C34-H47-N-O7
Molecular weight： 581.750
InChI： InChI=1S/C34H47NO7/c1-6-35-18-32(19-38-2)15-14-24(40-4)34-22-16-21-23(39-3)17-33(37,27(31(34)35)29(41-5)30(32)34)26(22)28(21)42-25(36)13-12-20-10-8-7-9-11-20/h7-13,21-24,26-31,37H,6,14-19H2,1-5H3/b13-12+/t21-,22-,23-,24?,26-,27?,28+,29+,30-,31-,32+,33-,34+/m1/s1
InChI key： UWKDDDCATDAMIE-LIEHXPKISA-N
SMILES： CCN1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)/C=C/c7ccccc7)[C@@H]5[C@](O)(C[C@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14
Systematic name  (3)：
  • (E)-3-フェニルアクリル酸8-ヒドロキシ-20-エチル-1α,6α,16α-トリメトキシ-4-(メトキシメチル)アコニタン-14α-イル
  • (1S,2R,3R,4S,5R,6R,8R,9R,10R,13S,16S,17R,18R)-11-エチル-8-ヒドロキシ-6,16,18-トリメトキシ-13-(メトキシメチル)-11-アザヘキサシクロ[7.7.2.12,5.01,10.03,8.013,17]ノナデカン-4-イル (2E)-3-フェニルプロパ-2-エノアート
  • (1S,2R,3R,4S,5R,6R,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl (2E)-3-phenylprop-2-enoate
Other name (3)：
  • (E)-3-Phenylacrylic acid 8-hydroxy-20-ethyl-1α,6α,16α-trimethoxy-4-(methoxymethyl)aconitane-14α-yl ester
  • ロイカンツムシンB
  • Leucanthumsine B
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