12677-11-1 (D-苏氨酸-2-戊糖,5-脱氧-1-C-[(2S,3S)-7-[[2,6-二脱氧-3-O-(2,6-二脱氧-b-D-阿拉伯基-吡喃己糖基)-b-D-阿拉伯基-吡喃己糖基]氧基]-3-[(O-2,6-二脱氧-3-O-甲基-b-D-核糖-吡喃己糖基-(1®3)-O-2,6-二脱氧-b-D-lyxo-吡喃己糖基-(1®3)-2,6-二脱氧-b-D-阿拉伯基-吡喃己基)氧基]-1,2,3,4-四氢-5,10-二羟基-6-甲基-4-氧代-2-蒽基]-1-O-甲基-(1S)-(9CI),D-threo-2-Pentulose,5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-b-D-arabino-hexopyranosyl)-b-D-arabino-hexopyranosyl]oxy]-3-[(O-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1®3)-O-2,6-dideoxy-b-D-lyxo-hexopyranosyl-(1®3)-2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-,(1S)- (9CI))

CAS号:
12677-11-1
中文名称:
D-苏氨酸-2-戊糖,5-脱氧-1-C-[(2S,3S)-7-[[2,6-二脱氧-3-O-(2,6-二脱氧-b-D-阿拉伯基-吡喃己糖基)-b-D-阿拉伯基-吡喃己糖基]氧基]-3-[(O-2,6-二脱氧-3-O-甲基-b-D-核糖-吡喃己糖基-(1®3)-O-2,6-二脱氧-b-D-lyxo-吡喃己糖基-(1®3)-2,6-二脱氧-b-D-阿拉伯基-吡喃己基)氧基]-1,2,3,4-四氢-5,10-二羟基-6-甲基-4-氧代-2-蒽基]-1-O-甲基-(1S)-(9CI)
英文名称:
D-threo-2-Pentulose,5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-b-D-arabino-hexopyranosyl)-b-D-arabino-hexopyranosyl]oxy]-3-[(O-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1®3)-O-2,6-dideoxy-b-D-lyxo-hexopyranosyl-(1®3)-2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-,(1S)- (9CI)
分子式:
C52H76O24
分子量:
1085.14545917511

D-苏氨酸-2-戊糖,5-脱氧-1-C-[(2S,3S)-7-[[2,6-二脱氧-3-O-(2,6-二脱氧-b-D-阿拉伯基-吡喃己糖基)-b-D-阿拉伯基-吡喃己糖基]氧基]-3-[(O-2,6-二脱氧-3-O-甲基-b-D-核糖-吡喃己糖基-(1®3)-O-2,6-二脱氧-b-D-lyxo-吡喃己糖基-(1®3)-2,6-二脱氧-b-D-阿拉伯基-吡喃己基)氧基]-1,2,3,4-四氢-5,10-二羟基-6-甲基-4-氧代-2-蒽基]-1-O-甲基-(1S)-(9CI)(12677-11-1)名称与标识符

名称

英文别名:
variamycin;3(C)-Demethyl-4(C)-O-methylmithramycin;3)-2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-,(1S)- (9CI);3)-O-2,6-dideoxy-b-D-lyxo-hexopyranosyl-(1®5-deoxy-1-C-(7-{[2,6-dideoxy-3-O-(2,6-dideoxyhexopyranosyl)hexopyranosyl]oxy}-3-{[2,6-dideoxy-4-O-methylhexopyranosyl-(1->3)-2,6-dideoxyhexopyranosyl-(1->3)-2,6-dideoxyh;Antibiotic 6604-9A;D-threo-2-Pentulose,5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-b-D-arabino-hexopyranosyl)-b-D-arabino-hexopyranosyl]oxy]-3-[(O-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1®Mithramycin, 3(sup C)-demethyl-4(sup C)-O-methyl-;Mithramycin, 3-C-demethyl-4-C-methyl-;Mithramycin, 3E-demethyl-4E-O-methyl-, (4AR,4DS)-;NSC 269146;Varamycin;Variamitsin;Variamycin glycoside;NSC-269146;NCI60_002187;12677-11-1;NSC269146;VARIAMYCIN RUSSIAN;(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one;PD011220;CHEMBL1985274;D-arabino-Hexapyranoside,6-dideoxy-3-O-(2,6-dideoxy-.beta.-D-arabino-hexapyranosyl)-.beta.-D-arabino-hexopyranosyl]oxy]-3-(3,4-dihyroxy-1-methoxy-2-oxopentyl)-1,2,3,4-tetrahydro-8,9-dihydroxy-7-methyl-1-oxo-2-anthryl-O-2,6-dideoxy-4-methoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-, .beta.;Mithramycin, 3(C)-demethyl-4(C)-methyl;Variamycin B;81600-25-1;D-arabino-Hexapyranoside, 6-[[2,6-dideoxy-3-O-(2,6-dideoxy-.beta.-D-arabino-hexapyranosyl)-.beta.-D-arabino-hexopyranosyl]oxy]-3-(3,4-dihyroxy-1-methoxy-2-oxopentyl)-1,2,3,4-tetrahydro-8,9-dihydroxy-7-methyl-1-oxo-2-anthryl-O-2,6-dideoxy-4-methoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-, .beta.;L-threo-2-Pentulose, 5-deoxy-1-C-[7''-[2,6-dideoxy-3-O-(2,6-dideoxy.beta.-D-arabino-hexopyranosyl)-.beta.-D-arabino-hexapyranosyl]oxy]-3-[(O-2,6-dideoxy-4-O-methyl-.alpha.-L-lyxo-hexapyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-2,6-dideoxy-.beta.-D-arabino-hexopyranosy)]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl;

标识符

InChIKey:
NKGFIFLSQXHQOK-QGZUPYPISA-N
Inchi:
1S/C52H76O24/c1-18-30(72-36-15-31(44(59)21(4)68-36)73-34-13-28(54)43(58)20(3)67-34)12-26-10-25-11-27(51(66-9)49(64)42(57)19(2)53)52(48(63)40(25)47(62)39(26)41(18)56)76-38-17-33(46(61)23(6)70-38)75-37-16-32(45(60)22(5)69-37)74-35-14-29(55)50(65-8)24(7)71-35/h10,12,19-24,27-29,31-38,42-46,50-62H,11,13-17H2,1-9H3/t19-,20?,21?,22?,23?,24?,27+,28?,29?,31?,32?,33?,34?,35?,36?,37?,38?,42+,43?,44?,45?,46?,50?,51+,52+/m1/s1
SMILES:
O(C1CC(C(C(C)O1)O)OC1CC(C(C(C)O1)OC)O)C1C(C(C)OC(C1)O[C@@H]1C(C2C(=C3C(=C(C)C(=CC3=CC=2C[C@H]1[C@@H](C([C@H]([C@@H](C)O)O)=O)OC)OC1CC(C(C(C)O1)O)OC1CC(C(C(C)O1)O)O)O)O)=O)O

D-苏氨酸-2-戊糖,5-脱氧-1-C-[(2S,3S)-7-[[2,6-二脱氧-3-O-(2,6-二脱氧-b-D-阿拉伯基-吡喃己糖基)-b-D-阿拉伯基-吡喃己糖基]氧基]-3-[(O-2,6-二脱氧-3-O-甲基-b-D-核糖-吡喃己糖基-(1®3)-O-2,6-二脱氧-b-D-lyxo-吡喃己糖基-(1®3)-2,6-二脱氧-b-D-阿拉伯基-吡喃己基)氧基]-1,2,3,4-四氢-5,10-二羟基-6-甲基-4-氧代-2-蒽基]-1-O-甲基-(1S)-(9CI)(12677-11-1)物化性质

实验特性

  • PSA : 347.2

计算特性

  • 精确分子量 : 1086.48834
  • 氢键供体数量 : 10
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 16
  • 同位素质量 : 1084.47265329g/mol
  • 重原子数量 : 76
  • 复杂度 : 1900
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 20
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1
  • 拓扑分子极性表面积 : 347Ų

D-苏氨酸-2-戊糖,5-脱氧-1-C-[(2S,3S)-7-[[2,6-二脱氧-3-O-(2,6-二脱氧-b-D-阿拉伯基-吡喃己糖基)-b-D-阿拉伯基-吡喃己糖基]氧基]-3-[(O-2,6-二脱氧-3-O-甲基-b-D-核糖-吡喃己糖基-(1®3)-O-2,6-二脱氧-b-D-lyxo-吡喃己糖基-(1®3)-2,6-二脱氧-b-D-阿拉伯基-吡喃己基)氧基]-1,2,3,4-四氢-5,10-二羟基-6-甲基-4-氧代-2-蒽基]-1-O-甲基-(1S)-(9CI)(12677-11-1)推荐厂家 更多厂家(2)

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