![C31H30N2O7 6H-FURO [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] Pirimidino-6-unu, 2-[[BIS (4-Metoxi-fenil) fenilmetoxi] metil] -2,3a, 9a-tetrahydro-3-hydroxy-3-hydroxy-3-3,3,3a-tetrahydro-3-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hidroxylroxydroxyy-3-hydroxylroxyy-3-hydroxylroxyy-3-hydroxyy-3-hydroxylxylxylxylxylxylxylxylydroxy. (2r, 3r, 3as, 9ar)- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-FURO [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] Pirimidino-6-unu, 2-[[BIS (4-Metoxi-fenil) fenilmetoxi] metil] -2,3a, 9a-tetrahydro-3-hydroxy-3-hydroxy-3-3,3,3a-tetrahydro-3-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hidroxylroxydroxyy-3-hydroxylroxyy-3-hydroxylroxyy-3-hydroxyy-3-hydroxylxylxylxylxylxylxylxylydroxy. (2r, 3r, 3as, 9ar)- (9ci, aci) prezentita bildo](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-FURO [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] Pirimidino-6-unu, 2-[[BIS (4-Metoxi-fenil) fenilmetoxi] metil] -2,3a, 9a-tetrahydro-3-hydroxy-3-hydroxy-3-3,3,3a-tetrahydro-3-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hydroxy-3-hidroxylroxydroxyy-3-hydroxylroxyy-3-hydroxylroxyy-3-hydroxyy-3-hydroxylxylxylxylxylxylxylxylydroxy. (2r, 3r, 3as, 9ar)- (9ci, ACI)
| Ŝlosilaj fizikaj ecoj | Valoro | Kondiĉo |
| Molekula pezo | 542.58 | - |
| Bolanta punkto (antaŭvidita) | 692,9 ± 65,0 ° C | Gazetaro: 760 Torr |
| Denseco (antaŭdirita) | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Gazetaro: 760 Torr |
| PKA (antaŭdirita) | 12,51 ± 0,60 | Plej acida temp: 25 ° C |
Kanonikaj ridetoj O = C1N = C2OC3C (O) C (OC3N2C = C1C) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
Inchi
Inchi = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20-20,21-9-13-23 (36-2) 14-10-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/M1/S1
Inchi -ŝlosilo
Bqeqceznlikssh-cithkvlssa-n
1 alia nomo por ĉi tiu substanco
(2R, 3R, 3As, 9ar) -2-[[bis (4-metoxifenil) fenilmetoxi] metil] -2,3,3a, 9a-tetrahidro-3-hidroksi-7-metil-6H-furo [2 ′: 3-a (acAZ-acAs.
Spektroj haveblaj
1h NMR
13C NMR
Meso
| Haveblaj havaĵoj |
| Biologia |
| Kemia |
| Denseco |
| Lipinski |
| Rilata strukturo |
| Termika |
Biologia
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Bioconcentra faktoro | 2800 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | ph 8; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2800 | ph 9; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2790 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Kemia
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| KOC | 10200 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 5; Temp: 25 ° C | (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| KOC | 10200 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | ph 8; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | ph 9; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.839 ± 0.618 | Temp: 25 ° C | (1) ACD |
| Masa intrinseka solvebleco | 3,6 x 10-4 g/L | Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 2; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 3; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 4; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 5; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 6; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 7; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | ph 8; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | ph 9; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | pH 10; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,6 x 10-4 g/L | Nebuligita akvo pH 7.00; Temp: 25 ° C | (1) ACD |
| Molara intrinseka solvebleco | 6,6 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | ph 8; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | ph 9; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,7 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | Nebuligita akvo pH 7.00; Temp: 25 ° C | (1) ACD |
| Molekula pezo | 542.58 | ||
| PKA | 12,51 ± 0,60 | Plej acida temp: 25 ° C | (1) ACD |
| PKA | -4.38 ± 0.60 | Plej Baza Temp: 25 ° C | (1) ACD |
| Vapora premo | 3.73 x 10-20 Torr | Temp: 25 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Denseco
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Denseco | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Gazetaro: 760 Torr | (1) ACD |
| Molara volumo | 404.9 ± 7.0 cm3/mol | Temp: 20 ° C; Gazetaro: 760 Torr | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Libere rotacieblaj ligoj | 9 | (1) ACD | |
| H Akceptantoj | 9 | (1) ACD | |
| H Donacantoj | 1 | (1) ACD | |
| H donacanto/akceptanta sumo | 10 | (1) ACD | |
| logp | 4.839 ± 0.618 | Temp: 25 ° C | (1) ACD |
| Molekula pezo | 542.58 |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Rilata strukturo
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Polusa surfaco | 99.1 A2 | (1) ACD | |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Termika
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Bolanta punkto | 692,9 ± 65,0 ° C | Gazetaro: 760 Torr | (1) ACD |
| Entalpio de vaporiĝo | 106,61 ± 3,0 kJ/mol | Gazetaro: 760 Torr | (1) ACD |
| Flash Point | 372,8 ± 34,3 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Spektroj haveblaj
1h NMR
13C NMR
![C39H37N5O7 Adenosino, N-Benzoyl-5′-O- [BIS (4-metoxifenil) Fenilmetil] -2′- O-Metil- (9CI, ACI)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
![C20H31NO5 Heptanoika acido, 3- hidroks-5-metil-4-[[(fenilmetoksio) karbonilo] amino]-, 1,1-dimetiletila ester, [3r- (3r*, 4s*, 5s*)]-(9ci) H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid-300x300.jpg)
![C47H51FN7O7P adenosino, N-benzoyl-5 ′ -O- [BIS (4-metoxifenil) fenilmetil] -2 ′-Deoxy-2 ′ -fluoro-, 3 ′-[2-cianoethyl N, N-bismethylethylethylethylethylethyy (2-cianoethyl N, N-bismethylethylethylethylethylethylethylethyly (2-cianoethyl N, n-bismethylethylethylethylethyly (1-cianoethyl N, n-bismethylethylethyly (1-methylethylethyly (2-cianoethyl.](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine-300x300.png)
![C34H39N3O8 Cytidine, 5′-O- [BIS (4-metoxifenil) fenilmetil] -2′-O- (2-Metox Yethyl) -5-metil- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C21H23N3O5 L-ornithine, N5- (aminocarbonyl) -N2-[(9H-Fluoren-9-ilmethoxy) karbonilo]-(9CI, ACI)](https://cdn.globalso.com/nvchem/C21H23N3O5-L-Ornithine-300x300.jpg)