Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

08N

概要
表記:noscapine
別名:(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
組成式:C22 H23 N O7
電荷:0
化学式量:413.421 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
OpenEye OEToolkits2.0.7(3~{S})-6,7-dimethoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
InChIInChI1.03InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
InChIKeyInChI1.03AKNNEGZIBPJZJG-MSOLQXFVSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
SMILESCACTVS3.385COc1ccc2[CH](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC)c34
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
SMILESOpenEye OEToolkits2.0.7CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3

225946

件を2024-10-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon