3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
5.6947 4.2687 1.2870 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 2.2829 1.9153 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -0.6200 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 -0.3055 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5211 -3.3676 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 0.7547 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 2.8038 -0.0623 N 0 0 2 0 0 0 0 0 0 0 0 0
2.8342 0.1057 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -3.9345 -0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 -2.0535 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 0.8524 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0066 2.2879 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 1.4056 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 2.8140 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6489 -0.1731 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2891 4.1476 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -0.0743 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -1.4550 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -0.9165 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -2.8186 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 -1.7497 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -3.1284 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -3.6406 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.2751 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 0.9712 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 -3.3533 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 -3.8326 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 2.0623 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 0.7381 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 2.9201 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5128 1.5960 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 2.6872 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 0.6100 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6122 2.3002 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1380 2.9360 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3301 0.7714 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 1.4465 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 3.4759 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 3.1954 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2644 -1.1877 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 -0.1382 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4189 0.0024 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9347 4.1340 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9020 4.5178 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 4.8632 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 0.1533 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 -4.7061 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 0.4866 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 -4.0080 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 -4.2380 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -3.0086 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 -4.6268 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 -0.0961 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 1.4166 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 3.3475 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 48 1 0 0 0 0
9 22 1 0 0 0 0
9 26 2 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 47 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
4.3 InChlKey
MXDSJQHFFDGFDK-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C
4.5 lsomeric SMILES
C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)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
