3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
5.1962 0.0466 -1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 4.8674 1.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 2.7913 -1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 1.2683 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 3.5322 1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -4.4564 0.6446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 -4.9032 2.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 0.6661 -0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 3.8959 -1.6416 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 1.4016 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 2.3987 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 2.8580 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 3.1132 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 0.1754 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 4.5137 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 -0.9177 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 5.1639 2.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -1.6199 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -2.6561 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 -1.2518 -2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 -3.3838 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -3.0092 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 -2.9901 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -2.2878 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 -3.8248 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -1.8841 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -1.5645 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 -3.4816 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 -2.3643 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 -0.4082 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -5.1605 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 0.7098 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -0.3804 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 1.8061 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 1.7349 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 2.9592 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6635 2.6419 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9281 0.8558 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 0.9480 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 3.0832 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 2.0581 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 2.9173 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 3.4123 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 3.9818 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 2.4443 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 -1.3799 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 5.7956 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 4.4086 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 5.7932 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.7106 -3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -3.7948 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -2.5472 -4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -1.2862 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 -4.0885 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -2.1439 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -6.0306 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 0.7659 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 -1.2173 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1106 3.5595 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0136 2.5135 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9924 1.8102 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 35 1 0 0 0 0
3 37 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 21 2 0 0 0 0
6 31 1 0 0 0 0
7 25 1 0 0 0 0
7 31 2 0 0 0 0
8 33 2 0 0 0 0
8 35 1 0 0 0 0
9 36 3 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
4.2 InChl
InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
4.3 InChlKey
QYTXJLQBSYAMGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=NC=NC4=C3C=C(C=C4)C5=CC(=C(N=C5)OC)C#N
4.5 lsomeric SMILES
-
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
