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J41
J41
表記:5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H15 N3 O
SMILES:c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc2)c4
InChi:InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3
定義日:2018-08-08
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
J4A
J4A
表記:6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C24 H24 N4 O2
SMILES:c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
InChi:InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3
定義日:2018-08-08
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
WBG
WBG
表記:3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C30 H27 N5 O2
SMILES:c1cnc(cc1)NC5=C(C(n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6ccc(cc6)OC
InChi:InChI=1S/C30H27N5O2/c1-37-23-17-15-21(16-18-23)26-28(32-24-14-8-9-19-31-24)33-29-25(20-10-4-2-5-11-20)27(34-35(29)30(26)36)22-12-6-3-7-13-22/h3,6-10,12-19,33H,2,4-5,11H2,1H3,(H,31,32)
定義日:2020-10-07
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
WBM
WBM
表記:2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C21 H16 N6 O
SMILES:c1cnnc1NC5=CC(n3c(c(c(c2ccccc2)n3)c4ccccc4)N5)=O
InChi:InChI=1S/C21H16N6O/c28-18-13-17(23-16-11-12-22-25-16)24-21-19(14-7-3-1-4-8-14)20(26-27(18)21)15-9-5-2-6-10-15/h1-13,24H,(H2,22,23,25)
定義日:2020-10-09
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
WBS
WBS
表記:6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C27 H20 N6 O2
SMILES:c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC=5Nc4nncc4)=O)ccc(c6)O
InChi:InChI=1S/C27H20N6O2/c34-20-13-11-18(12-14-20)23-25(29-21-15-16-28-31-21)30-26-22(17-7-3-1-4-8-17)24(32-33(26)27(23)35)19-9-5-2-6-10-19/h1-16,30,34H,(H2,28,29,31)
定義日:2020-10-09
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
WFM
WFM
表記:(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
組成式:C22 H21 Br N6 O4
SMILES:n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)n4c3ncnc(c3cc4)N)c5)cc(c6N)Br
InChi:InChI=1S/C22H21BrN6O4/c23-13-7-10-1-2-11(8-14(10)28-19(13)25)32-15-3-5-22(31)16(30)21(33-17(15)22)29-6-4-12-18(24)26-9-27-20(12)29/h1-2,4,6-9,15-17,21,30-31H,3,5H2,(H2,25,28)(H2,24,26,27)/t15-,16-,17+,21+,22-/m0/s1
定義日:2020-10-26
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
WFS
WFS
表記:(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
組成式:C23 H22 Br N5 O4
SMILES:Nc6c(cc5ccc(OC1CCC2(C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br
InChi:InChI=1S/C23H22BrN5O4/c1-11-14-5-7-29(21(14)27-10-26-11)22-18(30)23(31)6-4-17(19(23)33-22)32-13-3-2-12-8-15(24)20(25)28-16(12)9-13/h2-3,5,7-10,17-19,22,30-31H,4,6H2,1H3,(H2,25,28)/t17-,18-,19+,22+,23-/m0/s1
定義日:2020-10-26
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
WFV
WFV
表記:(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
組成式:C24 H23 F3 N6 O2
SMILES:n1cnc2c(c1N)c(cn2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(n6)N)F)F
InChi:InChI=1S/C24H23F3N6O2/c25-14-4-10(5-17-12(14)6-15(26)21(28)32-17)3-11-1-2-24(35)13(11)7-18(20(24)34)33-8-16(27)19-22(29)30-9-31-23(19)33/h4-6,8-9,11,13,18,20,34-35H,1-3,7H2,(H2,28,32)(H2,29,30,31)/t11-,13+,18+,20-,24+/m0/s1
定義日:2020-10-26
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
V22
V22
表記:~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide
組成式:C25 H29 N6 O2
SMILES:O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
InChi:InChI=1S/C25H29N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)(H,29,32)
定義日:2021-04-07
最終更新日:2021-04-09
公開日:2021-04-14
識別子（ID）:~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide
XQV
XQV
表記:N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
組成式:C21 H19 N5 O
SMILES:c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3
InChi:InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)
定義日:2021-01-06
最終更新日:2021-04-09
公開日:2021-04-14
識別子（ID）:N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
Q9Q
Q9Q
表記:4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside
組成式:C24 H37 N3 O9 S
SMILES:C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1
別名:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
定義日:2020-05-28
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
V0B
V0B
表記:N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide
組成式:C18 H15 N5 O2
SMILES:Cc1ccc2nc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)cn2c1
InChi:InChI=1S/C18H15N5O2/c1-12-5-6-15-20-13(11-22(15)10-12)9-19-18(25)14-8-17(24)23-7-3-2-4-16(23)21-14/h2-8,10-11H,9H2,1H3,(H,19,25)
別名:~{N}-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide
定義日:2021-03-31
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:~{N}-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide
YOY
YOY
表記:[[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C28 H47 N5 O14 P2
SMILES:CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O1
InChi:InChI=1S/C28H47N5O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-19-45-24-22(35)18(44-28(24)46-19)14-42-49(39,40)47-48(37,38)41-13-17-21(34)23(36)27(43-17)33-16-32-20-25(29)30-15-31-26(20)33/h15-19,21-24,27-28,34-36H,2-14H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t17-,18+,19+,21-,22-,23-,24+,27-,28+/m1/s1
定義日:2019-11-08
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:[[(2~{S},3~{a}~{S},5~{S},6~{R},6~{a}~{S})-2-dodecyl-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OF8
OF8
表記:1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
組成式:C14 H11 N3 O
SMILES:CC(=O)c1cc(c2ccccn2)c3ncccn13
InChi:InChI=1S/C14H11N3O/c1-10(18)13-9-11(12-5-2-3-6-15-12)14-16-7-4-8-17(13)14/h2-9H,1H3
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
OFK
OFK
表記:1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
組成式:C15 H12 N2 O
SMILES:CC(=O)c1cc(c2ccccc2)c3ncccn13
InChi:InChI=1S/C15H12N2O/c1-11(18)14-10-13(12-6-3-2-4-7-12)15-16-8-5-9-17(14)15/h2-10H,1H3
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
OEN
OEN
表記: Biapenem Imine hydrolysis product
組成式:C15 H21 N4 O5 S
SMILES:C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O
InChi:InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:(4~{R})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[[(6~{S})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-4-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
OEQ
OEQ
表記:Biapenem Enamine hydrolysis product
組成式:C15 H21 N4 O5 S
SMILES:C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1
別名:(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2 -a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
OEZ
OEZ
表記:~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
組成式:C21 H21 N3 O3
SMILES:COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4
InChi:InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26)
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
OF5
OF5
表記:1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
組成式:C17 H16 N2 O3
SMILES:COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
InChi:InChI=1S/C17H16N2O3/c1-11(20)15-10-14(17-18-7-4-8-19(15)17)13-9-12(21-2)5-6-16(13)22-3/h4-10H,1-3H3
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
TG7
TG7
表記:4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
組成式:C21 H15 N3 O4
SMILES:c1(nc3ccccn3c1Nc2cc(C(O)=O)c(C(O)=O)cc2)c4ccccc4
InChi:InChI=1S/C21H15N3O4/c25-20(26)15-10-9-14(12-16(15)21(27)28)22-19-18(13-6-2-1-3-7-13)23-17-8-4-5-11-24(17)19/h1-12,22H,(H,25,26)(H,27,28)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
TGM
TGM
表記:4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
組成式:C21 H15 N3 O5
SMILES:c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O
InChi:InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
TGV
TGV
表記:4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
組成式:C20 H14 N4 O4
SMILES:c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4
InChi:InChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
DQS
DQS
表記:5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
組成式:C17 H20 N6 O
SMILES:c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N
InChi:InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3
別名:5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
定義日:2017-11-01
最終更新日:2021-03-13
公開日:2018-03-28
識別子（ID）:5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
DTX
DTX
表記:DIGITOXIGENIN
組成式:C23 H34 O4
SMILES:O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C
InChi:InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
別名:4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
定義日:2002-05-15
最終更新日:2021-03-13
識別子（ID）:(3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide
1CR
1CR
表記:PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-A
組成式:C74 H74 N10 O18 S
SMILES:O=C(O)CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(OC)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3nnn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10)S(=O)(=O)N)cc%11C%12)C%13
InChi:InChI=1S/C74H74N10O18S/c1-91-61-26-45-21-49-30-66-63(93-3)28-47(49)22-50-31-65-62(92-2)27-46(50)20-48(45)29-64(61)94-14-17-97-67-32-51-24-55-36-71(101-42-58-39-83(80-77-58)12-9-73(85)86)69(99-19-16-96-66)34-53(55)25-56-37-72(102-43-59-40-84(81-78-59)13-10-74(87)88)68(98-18-15-95-65)33-52(56)23-54(51)35-70(67)100-41-57-38-82(79-76-57)11-8-44-4-6-60(7-5-44)103(75,89)90/h4-7,26-40H,8-25,41-43H2,1-3H3,(H,85,86)(H,87,88)(H2,75,89,90)
別名:3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid
定義日:2008-05-12
最終更新日:2021-03-13
識別子（ID）:3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)

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