3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-3.4214 1.5772 0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 -1.8645 0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 0.3125 -1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -0.5733 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 1.3163 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 1.6595 -0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 0.8701 -1.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7095 0.6583 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 0.2971 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -0.8289 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -1.6149 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 1.5020 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 1.3310 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 1.8822 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5211 0.1643 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 -2.5848 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 2.5799 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8494 1.0033 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 -1.6335 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5692 1.8883 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 2.0463 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 -0.1763 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 1.2456 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 2.4534 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0422 -1.0924 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0665 -3.5875 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -2.5821 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -2.6363 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -3.6131 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 -0.0612 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.5752 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 1.9898 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 2.8807 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 1.9188 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 3.5273 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -0.8770 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 2.8902 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6417 1.9649 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 1.2772 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3229 1.9038 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 1.6822 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0580 3.1219 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -0.7291 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 -0.3856 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 -0.6195 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4084 1.1703 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 3.2965 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 -1.3432 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -0.9876 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 -1.9224 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 -4.3564 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -1.6495 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 -3.4006 -2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -2.7092 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -2.6556 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 -4.3933 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
11 16 1 0 0 0 0
11 19 2 0 0 0 0
12 17 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 26 2 0 0 0 0
16 27 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
19 28 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1S)-1-[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
4.2 InChl
InChI=1S/C23H27N3O3/c1-14-10-7-8-13-18(14)26-20(16(3)24-22(28)29-23(4,5)6)25-17-12-9-11-15(2)19(17)21(26)27/h7-13,16H,1-6H3,(H,24,28)/t16-/m0/s1
4.3 InChlKey
NHSYCDCZYMKHPX-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)C(C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)[C@H](C)NC(=O)OC(C)(C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
