3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
3.3281 2.8675 -0.4696 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7229 -2.2012 -0.4103 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -0.1328 2.8866 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 1.1466 2.1924 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -1.0127 2.2001 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 -2.9565 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1423 4.7785 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 -4.0463 0.2698 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8244 1.6907 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 3.8874 -0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 -0.6479 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 -2.0007 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -0.0874 -1.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 -0.3285 -3.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -4.1295 0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9127 -4.9373 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 -5.7451 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 -5.3804 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 2.0000 1.1461 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4860 -2.7677 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1657 3.4803 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 2.1811 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 3.6499 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1510 -3.6595 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 0.4411 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 1.7548 2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 0.3900 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -1.8183 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 4.4518 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -0.8925 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 1.5419 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -0.9839 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 0.1567 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 1.4212 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8044 4.6796 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 -0.0200 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 -0.1088 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1051 4.6271 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5929 -0.2775 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.0271 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 -0.2516 -2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0689 -0.3512 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -0.3819 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 -4.7080 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -5.5951 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7286 -4.2956 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6400 -5.4587 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -6.8207 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 -5.3782 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 -6.1062 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 1.3693 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 -2.2183 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 -2.1880 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 3.6404 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 4.1351 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 1.5894 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 2.0621 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 4.2696 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 3.9683 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2467 -3.6641 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8127 -4.3300 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -2.6394 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 2.3197 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 0.6955 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 2.0520 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 2.5354 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 4.9323 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8426 4.8158 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4759 4.3923 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 -0.4834 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5768 0.5358 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5832 -0.5113 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3573 -1.2623 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 -0.0237 -3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 -0.2492 -4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 32 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 40 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 29 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
10 29 1 0 0 0 0
11 25 2 0 0 0 0
11 28 1 0 0 0 0
12 28 2 0 0 0 0
12 30 1 0 0 0 0
13 36 1 0 0 0 0
13 41 2 0 0 0 0
14 41 1 0 0 0 0
14 74 1 0 0 0 0
14 75 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
29 35 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
35 38 2 0 0 0 0
35 67 1 0 0 0 0
36 37 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 42 2 0 0 0 0
39 43 1 0 0 0 0
41 42 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C29H32ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h5,11-12,16-17H,1,6-10,13-14H2,2-4H3,(H2,35,36)/t16-,17-/m0/s1
4.3 InChlKey
ZRBPIAWWRPFDPY-IRXDYDNUSA-N
4.4 Canonical SMILES
CC1CN(CCN1C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C(=CC(=N4)N)C)C(F)(F)F)F)OCC5CCCN5C)C(=O)C=C
4.5 lsomeric SMILES
C[C@H]1CN(CCN1C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C(=CC(=N4)N)C)C(F)(F)F)F)OC[C@@H]5CCCN5C)C(=O)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
