3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-7.1238 5.2048 -0.1854 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 4.8513 0.1722 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 4.3293 -1.7481 F 0 0 0 0 0 0 0 0 0 0 0 0
10.8872 1.5738 1.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -2.2576 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3350 1.6168 0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3167 0.5737 -1.4888 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -0.4504 -0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -0.0831 -2.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 -0.4223 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3373 2.6597 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0011 0.3530 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4570 1.4426 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2494 2.8147 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9200 0.5625 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1750 0.7303 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -0.0126 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 -2.2207 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -2.8347 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -1.1512 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -1.0202 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 -1.7487 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 -4.2083 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -2.0966 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -1.5012 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -2.0302 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -0.6590 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 -2.5994 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 -4.7775 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -3.9731 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 -5.1023 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 -1.7615 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7991 0.6218 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 1.9025 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4370 2.9304 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0225 0.3687 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6604 2.6774 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9531 1.3965 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 4.3004 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9395 2.3970 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8479 3.6204 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5939 -0.0097 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -0.4255 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1723 2.4246 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9615 0.9112 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0336 3.5478 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6966 3.1677 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3557 0.8384 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4623 -0.3626 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3866 -0.2611 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 1.3148 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6295 0.9012 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 -1.8401 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -2.4575 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5249 -1.4162 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 -0.9695 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 -0.7158 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -5.8456 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -4.4358 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 -6.1472 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -5.0715 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -4.8124 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -0.1355 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 2.1043 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3218 -0.5944 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3979 3.4648 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9061 1.2006 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 32 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 52 1 0 0 0 0
8 17 1 0 0 0 0
8 21 2 0 0 0 0
9 17 2 0 0 0 0
9 27 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 63 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 27 2 0 0 0 0
21 25 1 0 0 0 0
22 53 1 0 0 0 0
23 29 1 0 0 0 0
23 31 1 0 0 0 0
24 25 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
33 34 1 0 0 0 0
33 36 2 0 0 0 0
34 35 2 0 0 0 0
34 64 1 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 38 2 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
4.2 InChl
InChI=1S/C29H28F3N5O2/c1-19-5-6-21(27(38)35-24-4-2-3-23(17-24)29(30,31)32)16-25(19)20-7-8-26-22(15-20)18-34-28(36-26)33-9-10-37-11-13-39-14-12-37/h2-8,15-18H,9-14H2,1H3,(H,35,38)(H,33,34,36)
4.3 InChlKey
DVRSTRMZTAPMKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)NCCN5CCOCC5
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
