3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
7.1708 -0.2042 2.0312 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6881 -2.5634 0.3138 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3200 4.2745 0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 2.5054 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -2.1710 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 -0.2027 0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 3.8327 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 -0.1065 -0.6912 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 2.1926 -0.7608 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -5.3842 -0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 3.3027 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8342 2.6362 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0336 4.5735 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 3.0029 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 2.1503 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 0.8129 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 3.1547 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 1.4987 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 2.8531 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 0.4829 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 1.2369 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -1.5876 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 3.4493 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 -0.7272 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 -2.3403 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 -4.4967 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 -3.6808 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9084 -0.2184 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4446 -1.8528 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -0.8352 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6692 -2.4695 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 -6.5083 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4313 -4.6498 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -1.9608 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 3.5133 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 3.0835 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 1.5534 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 4.9364 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 5.3706 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8047 3.0691 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6835 2.2794 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 4.1994 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 -0.5398 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 0.1251 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -0.6761 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 4.2431 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 -1.7802 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -5.0914 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 -3.8703 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 -4.2350 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 0.6501 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -2.2594 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9659 -3.3455 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 -6.1774 0.5433 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7933 -7.1854 -0.7149 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0593 -7.1014 0.8777 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6302 -5.3137 -2.2428 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3853 -4.2187 -1.0683 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8003 -3.8416 -1.7789 H 1 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 22 2 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 23 2 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 45 1 0 0 0 0
9 21 2 0 0 0 0
9 23 1 0 0 0 0
10 26 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 43 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 34 2 0 0 0 0
31 34 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
M ISO 6 54 2 55 2 56 2 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
4.2 InChl
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1/i1D3,2D3
4.3 InChlKey
ULXXDDBFHOBEHA-VCXSEIMGSA-N
4.4 Canonical SMILES
CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4)C([2H])([2H])[2H]
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
