3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-7.0157 -0.5193 -0.5462 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 1.2703 0.1574 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8774 0.7086 -1.9338 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -3.1835 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4494 -0.4815 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 1.9752 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -0.3349 1.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 1.7981 0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4210 3.2848 -0.2895 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 -3.6728 -1.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -1.7382 -0.5089 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3556 -2.0145 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -2.8577 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 -2.5315 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7217 -0.6336 2.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4590 0.4469 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1665 1.1189 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 0.8993 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 0.1642 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 -1.0305 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 2.3644 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 1.6766 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 2.6207 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 -1.7122 3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 -0.2631 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 -2.1629 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6464 -0.6281 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 2.9518 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -2.5279 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 -1.7605 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 0.1927 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 3.9776 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 2.6026 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -1.7757 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6869 -1.1426 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0639 -2.8067 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -2.5853 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 -3.7593 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 -3.2353 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0382 -1.7102 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 0.2468 2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -0.7939 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -1.1329 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8774 3.5783 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 -2.6326 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 -1.3630 3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 -1.9705 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 0.6186 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4965 -2.7647 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 -2.0425 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 4.6804 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 3.5098 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 4.5345 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -4.2300 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5857 -3.9379 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7881 2.7730 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 3.5679 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 1.9574 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 22 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 18 2 0 0 0 0
8 28 1 0 0 0 0
9 21 1 0 0 0 0
9 28 2 0 0 0 0
10 29 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
4.2 InChl
InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1
4.3 InChlKey
XVFDNRYZXDHTHT-PXAZEXFGSA-N
4.4 Canonical SMILES
CC1=NC2=CC(=C(C=C2C(=N1)NC(C)C3=CC(=CC(=C3)N)C(F)(F)F)OC4CCOC4)OC
4.5 lsomeric SMILES
CC1=NC2=CC(=C(C=C2C(=N1)N[C@H](C)C3=CC(=CC(=C3)N)C(F)(F)F)O[C@H]4CCOC4)OC
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
