3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
7.3402 3.2365 -0.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.1002 0.8590 0.5517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 2.5331 -1.0113 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -1.3614 1.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 0.9435 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0728 1.8555 -1.2611 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0193 -3.2096 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 -1.9767 -1.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 0.1689 -0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2337 -0.0963 0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4673 0.9774 0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0546 -0.9578 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 -1.0976 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 0.5526 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9201 0.6691 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7630 2.2893 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 -1.5507 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7217 2.8993 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -1.2330 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -0.0798 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -2.2772 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -2.1958 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 0.0284 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -1.0250 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -0.9807 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 0.9140 3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 -3.0448 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 0.3496 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 1.5516 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4219 -0.6743 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6374 1.7280 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7916 -0.4981 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 0.7031 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9711 -0.6006 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8196 1.0129 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3529 -1.4274 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -2.1170 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -0.8516 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 1.0375 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 0.8238 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9907 0.0850 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9352 0.9472 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 2.7748 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9187 2.9856 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4214 -1.0798 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 -2.6255 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6626 3.2357 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9351 2.5414 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 3.7666 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 -3.1797 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.9377 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 0.0145 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 1.7913 3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 0.9542 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -3.8650 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 1.0374 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -1.6144 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3698 -1.3062 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 22 1 0 0 0 0
7 27 2 0 0 0 0
8 25 2 0 0 0 0
8 27 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 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
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[(3aR,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
4.3 InChlKey
HVXKQKFEHMGHSL-GOOCMWNKSA-N
4.4 Canonical SMILES
CN1CC2CC(CC2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC
4.5 lsomeric SMILES
CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)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
