PDF《6 4a》

121 (27),

93 (28),

77 (17),

51 (14). 2-Cyclohexyl-2,3-dihydroquinazolin-4(1H)-one

1 H-NMR (400 MHz, DMSO-d6): δ = 7.87 (s, 1H, NH(3)), 7.55 (dd, 1H,

3 J = 7.7 Hz,

4 J = 1.6 Hz, CH(5)), 7.23 C 7.16 (m, 1H, CH(7)), 6.74 (dd, 1H,

3 J = 8.2 Hz,

4 J = 1.1 Hz, CH(8)), 6.60 (ddd, 1H,

3 J = 7.4 Hz,

3 J = 7.3 Hz,

4 J = 1.1 Hz, CH(6)), 6.55 (s, 1H, NH(1)), 4.44 (ddd, 1H,

3 J = 4.2 Hz,

3 J = 1.9 Hz,

3 J = 1.9 Hz, CH(2)), 1.77C 1.04 (m, 11H, CH2(Cy)) ppm;

13 C-NMR (101 MHz, DMSO-d6): δ = 163.7 (C=O(4)), 148.3 (Cquart(8a)), 133.0 (CH(7)), 127.2 (CH(5)), 116.4 (CH(6)), 114.8 (Cquart(4a)), 114.1 (CH(8)), 68.6 (CH(2)), 42.9 (CH2(Cy)), 27.0 (CH2(Cy)), 26.7 (CH2(Cy)), 25.9 (CH2(Cy)), 25.6 (CH2(Cy)), 25.6 (CH2(Cy)) ppm;

MS: (EI,

70 eV) m/z (%) =

148 (10),

147 (100),

92 (10). 2-Isopropyl-2,3-dihydroquinazolin-4(1H)-one

1 H-NMR (400 MHz, DMSO-d6): δ = 7.86 (s, 1H, NH(3)), 7.57 (dd,

3 J = 7.8 Hz,

4 J = 1.6 Hz, 1H, CH(5)), 7.20 (ddd, 1H,

3 J = 8.5 Hz,

3 J = 7.2 Hz,

4 J =1.7 Hz, CH(7)), 6.75 (dd, 1H,

3 J = 8.2 Hz,

4 J = 1.0 Hz, CH(8)), 6.62 (ddd, 1H,

3 J = 7.5 Hz,

3 J = 7.4 Hz

4 J = 1.1 Hz, CH(6)), 6.51 (s, 1H, NH(1)), 4.54 C 4.49 (m, 1H, CH(2)), 1.86 (m, 1H, CH(9)), 0.94 (d,

3 J = 6.9 Hz, 3H, CH3), 0.92 (d,

3 J = 6.8 Hz, 3H, CH3) ppm;

13 C-NMR (101 MHz, DMSO-d6): δ = 163.9 (C=O(4)), 148.5 (Cquart(8a)), 133.0 (CH(7)), 127.2 (CH(5)), 116.5 (CH(6)), 114.7 (Cquart(4a)), 114.1 (CH(8)), 69.2 (CH(2)), 32.7 (CH(9)), 16.9 (CH3), 16.6 (CH3) ppm;

MS: (EI,

70 eV) m/z (%) =

147 (100),

92 (11),

65 (8). 2-(4-Isopropylphenyl)-2,3-dihydroquinazolin-4(1H)-one

1 H-NMR (400 MHz, DMSO-d6): δ = 8.21 (s, 1H, NH(3)), 7.61 (dd, 1H,

3 J = 7.8 Hz,

4 J = 1.6 Hz, 1H, CH(5)), 7.46 C 7.37 (m, 2H, CH(10 + 14)), 7.32 C 7.18 (m, 3H, CH(11 +

13 + 7), N H NH O

2 4 4a

5 8 8a

9 10

11 12

13 14 Me

7 N H NH O

2 4 4a

5 8 8a

9 10

11 12

13 14 MeO MeO N N H NH O

2 4 4a

5 8a

9 10

11 12

13 14

6 7 N H NH O

2 4 4a

5 8a

9 10

11 12

13 14

6 7

8 Cy N H NH O

2 4 4a

5 8a

9 6

7 Me Me

8 N H NH O

2 4 4a

5 8a

9 10

11 12

13 14

6 7

8 Me Me

15 7.05 (s, 1H, NH(1)), 6.79 C 6.70 (m, 1H, CH(8)), 6.71 C 6.63 (m, 1H, CH(6)), 5.76 C 5.67 (m, 1H, CH(2)), 2.88 (h, 1H,

3 J = 6.9 Hz, CH(15)), 1.19 (d, 6H,

3 J = 6.9 Hz, CH3) ppm;

13 C-NMR (75 MHz, DMSO-d6): δ = 163.7 (C=O(7)), 148.8 (Cquart(12)), 148.0 (Cquart(9)), 139.0 (Cquart(8a)), 133.3 (CH(7)), 127.4 (CH(5)), 127.0 (CH(11 + 13)), 126.3 (CH(10 + 14)), 117.1 (CH(6)), 115.0 (Cquart(4a)), 114.4 (CH(8)), 66.6 (CH(2)), 33.26 (CH(15)), 23.9 (CH3) ppom;

MS: (EI,

70 eV) m/z (%) =

266 ([M] + , 28),

265 (53),

249 (13),

148 (12),

147 (100),

120 (46),

119 (13),

92 (27),

91 (10),

77 (12),

65 (12). Crystal data and structure refinement for 2-(4-isopropylphenyl)-2,3-dihydro-quinazolin-4(1H)-one Empirical formula C17H18N2O Formula weight 266.33 Temperature 150(2) K Wavelength 1.54178 ? Crystal system monoclinic Space group (H.M.) P21/c Unit cell dimensions a = 13.7868(3) ? α = 90.00°. b = 9.5016(2) ?β = 104.522(1)°. c = 10.9971(3) ? γ = 90.00°. Volume 1394.56(6) ?

3 Z

4 Density (calculated) 1.269 Mg/m

3 Absorption coefficient 0.628 mm -1 F(000)

568 Crystal size 0.44 x 0.42 x 0.08 mm

3 θ range for data collection 3.31 to 63.68° Index ranges -16 ≤ h ≤ 14, -6 ≤ k ≤ 11, -12 ≤ h ≤

12 Reflections collected

9161 Independent reflections

2282 [R(int) = 0.0225] Absorption correction Semi-empirical from equivalents Max. and min. transmission 1.000 and 0.903 Refinement method Full-matrix least squares on F