3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-1.4239 -1.0761 0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 3.8181 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 -2.3167 -0.9228 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.6600 -0.6209 0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 1.0848 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 3.7606 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -0.2558 0.9316 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 1.7390 0.5134 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0378 -0.6129 0.6461 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5478 -2.0551 0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1673 -0.4823 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 0.2375 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 -1.9795 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0970 -1.7552 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 -3.7317 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -0.2561 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 1.7672 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 3.1165 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 1.0793 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 1.7482 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 3.7748 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 3.1108 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 1.1191 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 3.8449 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 3.0395 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 -1.2746 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 -1.2344 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8552 -2.3274 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5005 -2.2468 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -3.3396 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -3.2995 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 -2.2052 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0527 -2.1702 -2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3777 -0.4032 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1191 -2.7460 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0627 0.4169 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1369 -0.4246 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.5298 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 1.1402 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 -2.7109 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 -2.1101 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9019 -2.4357 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2192 -1.5378 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6942 -4.1244 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -3.8780 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4168 -4.3356 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 1.6634 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 0.0311 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 4.8320 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -0.4929 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 4.4080 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 2.8316 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 4.3462 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 3.5685 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -0.4251 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -2.3711 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8774 -4.1590 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3363 -4.0961 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6814 -2.1391 -3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 23 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 3 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
4.2 InChl
InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1
4.3 InChlKey
FSXCKIBROURMFT-VGSWGCGISA-N
4.4 Canonical SMILES
CN1CCC2C1CN(C2)C(=O)NC3=C(C=C4C(=C3)C(=NC=N4)NC5=CC=CC(=C5)C#C)OC
4.5 lsomeric SMILES
CN1CC[C@H]2[C@@H]1CN(C2)C(=O)NC3=C(C=C4C(=C3)C(=NC=N4)NC5=CC=CC(=C5)C#C)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
