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  2. 结构式搜索
  3. HIT218887159
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HIT218887159
 sdf 文件
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HIT218887159
  • HIT ID:HIT218887159
  • Cas No:2231255-31-3
  • 常用名:Abenacianine
  • IUPAC:3-[5-({2-[(4-{[(3S)-3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-7-[6-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)hexanamido]-2-oxoheptyl]oxy}-2,3,5,6-tetrafluorophenyl)formamido]ethyl}carbamoyl)pentyl]-2-{2-[3-(2-{5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)-2,3-dihydro-1H-indol-2-ylidene}ethylidene)-2-chlorocyclohex-1-en-1-yl]ethenyl}-1,1-dimethyl-1H-benzo[e]indol-3-ium-7-sulfonate
    IUPAC:3-[5-({2-[(4-{[(3S)-3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-7-[6-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)hexanamido]-2-oxoheptyl]oxy}-2,3,5,6-tetrafluorophenyl)formamido]ethyl}carbamoyl)pentyl]-2-{2-[3-(2-{5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)-2,3-dihydro-1H-indol-2-ylidene}ethylidene)-2-chlorocyclohex-1-en-1-yl]ethenyl}-1,1-dimethyl-1H-benzo[e]indol-3-ium-7-sulfonate
  • InChI key:NSTNPRUQYXIYCN-WQLOVQMRSA-N
  • 分子式:C127H145ClF4N10O23S5
  • 分子量:2451.35
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NCCNC(=O)c4c(F)c(F)c(OCC(=O)[C@H](CCCCNC(=O)CCCCC[N+]5=C(C=CC=CC=CC=C6N(CCCCS([O-])(=O)=O)c7ccc8ccccc8c7C6(C)C)C(C)(C)c6c5ccc5ccccc65)NC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)c(F)c4F)c4ccc5cc(ccc5c4C3(C)C)S([O-])(=O)=O)=C2Cl)N(CCCS(O)(=O)=O)c2ccc(cc12)N(CCCS(O)(=O)=O)CCCS(O)(=O)=O
    SMILES:CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NCCNC(=O)c4c(F)c(F)c(OCC(=O)[C@H](CCCCNC(=O)CCCCC[N+]5=C(C=CC=CC=CC=C6N(CCCCS([O-])(=O)=O)c7ccc8ccccc8c7C6(C)C)C(C)(C)c6c5ccc5ccccc65)NC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)c(F)c4F)c4ccc5cc(ccc5c4C3(C)C)S([O-])(=O)=O)=C2Cl)N(CCCS(O)(=O)=O)c2ccc(cc12)N(CCCS(O)(=O)=O)CCCS(O)(=O)=O
  • Abenacianine用作诊断成像剂.
市场产品/服务共显示1个结果
  • 供应商
    TargetMolSC
    规格
    货期
    3-6月
    纯度
    -
    待询
    1

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