3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
8.4106 -4.4978 1.3376 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 -0.0035 1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8883 -1.8828 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 1.4853 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2196 -1.1566 -0.9133 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1238 0.9192 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 3.2365 1.9767 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 2.4695 -1.6722 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 2.8764 1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 2.4896 -0.9959 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 -0.7859 -1.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7881 -1.4292 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 -0.5835 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9075 -1.8373 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7849 -1.5697 -2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 -0.8306 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2499 -1.1812 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1303 -0.8258 -3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 0.3933 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 1.2280 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 2.0564 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 1.6169 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -0.4182 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 -0.0038 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 1.7008 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 1.1647 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 1.2508 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 0.7205 -2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 0.3581 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 3.5821 1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5321 0.5280 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5702 -1.3192 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5262 -2.6725 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -0.4918 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4529 -3.1983 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4675 -1.0177 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4235 -2.3710 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5905 -2.4970 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2770 -1.1640 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5305 -0.7773 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3000 0.4834 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3397 -1.7997 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0388 -2.9094 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6864 -2.6508 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8532 -1.3337 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 -0.5968 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -1.8807 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9222 -1.2132 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1192 -0.1377 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7639 -0.9084 -4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1592 -1.2443 -3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0146 0.2422 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 2.2383 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -1.3864 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 -0.6628 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7357 -1.4366 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9681 -0.0760 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 1.4566 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -0.2114 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 -0.7225 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 3.3216 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 4.5339 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9586 -1.4572 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7752 -3.3283 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6406 0.5634 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2243 -0.3748 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1450 -2.7808 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 56 1 0 0 0 0
4 31 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 57 1 0 0 0 0
7 21 1 0 0 0 0
7 30 2 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 61 1 0 0 0 0
9 25 2 0 0 0 0
9 30 1 0 0 0 0
10 27 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
4.2 InChl
InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
4.3 InChlKey
QYZOGCMHVIGURT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=CC(=CC=C4)F)CCO
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
