3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 0 0 0 0 0 0999 V2000
-0.8247 -6.7328 0.4968 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -0.7586 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 -6.2305 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 -7.7980 0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 1.7336 1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 -3.6570 -0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 2.4137 0.9699 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 5.3440 -0.8941 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 4.6414 0.2587 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7175 -0.3380 -1.4451 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 -2.0292 -1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2260 -1.1702 -2.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -4.7924 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 -5.3672 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 -3.0844 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 -1.9330 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 1.4892 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 0.1593 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 3.0635 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 1.7647 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2822 -1.7752 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -0.4165 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 4.0983 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 3.4053 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3409 2.5055 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -7.2683 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 3.7946 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 2.2388 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 1.4340 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 1.6065 2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 1.8940 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 2.6989 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 2.5265 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 5.5479 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 0.7544 3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 1.0093 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8294 -0.1634 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 -0.8876 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5662 1.5575 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2272 0.8770 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3297 -2.1555 -2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -5.5719 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 -4.4928 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -4.6172 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -5.7281 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 -2.7711 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 -3.8569 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.9438 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7946 0.9720 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0272 -2.5418 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 0.0675 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3237 2.3300 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 -8.1205 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 -7.5653 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 -6.4468 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 4.5726 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 1.8487 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 1.2489 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 3.1842 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 2.8979 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 6.5534 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 -0.1860 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 1.3991 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 0.5189 4.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 -0.5942 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9350 2.5034 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1541 1.2273 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 -2.9974 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 23 1 0 0 0 0
8 34 2 0 0 0 0
9 24 2 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 40 1 0 0 0 0
11 38 2 0 0 0 0
11 41 1 0 0 0 0
12 41 2 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
29 35 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
39 40 2 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
4.2 InChl
InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
4.3 InChlKey
QVMNYGOVNWWFKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CNCCS(=O)(=O)C)OC5=CC6=NC=NN6C=C5
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
