3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-5.7282 1.7765 -1.4989 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7558 0.2827 0.8455 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 5.3022 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 0.3135 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 -2.0984 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 3.5430 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 -1.0051 -0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 -4.5124 -0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 -3.3552 -0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 3.1944 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 3.7529 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 4.7454 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 2.4259 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 4.1268 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 5.0968 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 1.1470 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -0.8822 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 -2.1159 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 -0.8935 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -2.0854 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 -3.3376 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 -3.2969 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7899 -2.1969 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 -0.6761 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 -4.4575 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 0.2754 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 -1.3008 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 -3.3747 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 0.6023 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 -0.9738 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -0.0223 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 4.0823 0.6121 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5609 2.5574 1.3000 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3849 2.8383 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 4.5532 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 5.5929 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 4.5878 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 3.0428 -1.6870 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0655 2.1662 -0.5578 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6361 3.3106 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 4.3412 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 6.0263 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 4.3143 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 0.6230 -1.8946 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1982 1.3769 -1.2955 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7536 0.0542 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -4.2619 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -0.3395 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -5.4072 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 0.7618 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 -2.0348 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -3.9097 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -3.9683 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 -3.1958 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2810 -1.4573 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 25 2 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 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 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 47 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
M ISO 6 32 2 33 2 38 2 39 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chloro-4-fluorophenyl)-6-(1,1,2,2,3,3-hexadeuterio-3-morpholin-4-ylpropoxy)-7-methoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i2D2,5D2,8D2
4.3 InChlKey
XGALLCVXEZPNRQ-AQCDAZAYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])N1CCOCC1)C([2H])([2H])OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)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
