小分子和化合物库

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9 项目

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  1. Phenserine
    CAS号 : 101246-66-6        Compound CID : 192706
    分子式: C20H23N3O2        分子量: 337.42
    IUPAC Name: [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
    SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C
    InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
    InChI: InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
  2. 四氯苯醌(TCBQ)
      规格或纯度 :
    • ≥98%
    CAS号 : 118-75-2        Compound CID : 8371
    分子式: C6Cl4O2        分子量: 245.88
    IUPAC Name: 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
    SMILES: C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
    InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
    InChI: InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
  3. 氯氮平
    CAS号 : 5786-21-0        Compound CID : 135398737
    分子式: C18H19ClN4        分子量: 326.82
    IUPAC Name: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
    SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
    InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
    InChI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
  4. (R)-(+)-α-硫辛酸
    CAS号 : 1200-22-2       
    分子式: C8H14O2S2        分子量: 206.33
    IUPAC Name: 5-[(3R)-dithiolan-3-yl]pentanoic acid
    SMILES: C1CSSC1CCCCC(=O)O
    InChIKey: AGBQKNBQESQNJD-SSDOTTSWSA-N
    InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
  5. 伊立替康
    CAS号 : 97682-44-5        Compound CID : 60838
    分子式: C33H38N4O6        分子量: 586.68
    IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
    SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
    InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-N
    InChI: InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
  6. 舒马曲坦
    CAS号 : 103628-46-2        Compound CID : 5358
    分子式: C14H21N3O2S        分子量: 295.4
    IUPAC Name: 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
    SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
    InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
    InChI: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
  7. idalopirdine
    CAS号 : 467459-31-0       
    分子式: C20H19F5N2O        分子量: 398.37
    IUPAC Name: 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
    SMILES: C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F
    InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
    InChI: InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
  8. 去甲替林
    CAS号 : 72-69-5        Compound CID : 4543
    分子式: C19H21N        分子量: 263.38
    IUPAC Name: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
    SMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
    InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
    InChI: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
  9. 吡啶斯的明
    CAS号 : 155-97-5       
    分子式: C9H13N2O2        分子量: 181.21
    IUPAC Name: (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
    SMILES: C[n+]1cccc(c1)OC(=O)N(C)C
    InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
    InChI: InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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