3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.9517 2.6151 -2.6404 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 2.5302 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -2.0546 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 0.2435 0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 1.5398 0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 -2.2358 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 -1.4637 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 2.5159 1.7401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3502 2.5416 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 3.6786 2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -0.7982 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 1.3786 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 -0.8306 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 0.4474 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 1.8837 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 3.2244 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -2.3523 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -3.5718 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 -1.9333 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -3.6814 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -4.5829 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8275 0.5195 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 1.9087 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 3.2494 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -1.8322 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -0.6044 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 2.5915 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 -4.9268 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 1.5997 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 3.3949 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0705 3.6238 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 3.6694 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 4.6454 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -2.8479 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 1.3487 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 3.7638 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 -2.9063 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -4.5947 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -5.5013 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -4.2375 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 1.4690 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 1.3958 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 3.7845 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -1.7807 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3621 -2.7056 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5236 -0.5168 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 -4.0410 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -5.3188 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -5.6848 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 12 1 0 0 0 0
4 13 2 0 0 0 0
5 12 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
14 22 2 0 0 0 0
15 23 1 0 0 0 0
15 35 1 0 0 0 0
16 24 2 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 28 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
4.2 InChl
InChI=1S/C21H21FN6/c1-3-16-12-19(28-27-16)25-20-17-6-4-5-7-18(17)24-21(26-20)23-13(2)14-8-10-15(22)11-9-14/h4-13H,3H2,1-2H3,(H3,23,24,25,26,27,28)/t13-/m0/s1
4.3 InChlKey
QIKJAWWGNVSEHB-ZDUSSCGKSA-N
4.4 Canonical SMILES
CCC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)NC(C)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
CCC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)N[C@@H](C)C4=CC=C(C=C4)F
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
