3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
2.0871 3.3251 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 3.0354 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -2.1428 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 0.1779 0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 1.6247 -0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 0.7634 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 -4.1422 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -3.4576 -0.6696 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 -0.7354 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 -0.8596 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 -2.6973 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 0.5663 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 -2.8126 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 1.3730 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 -3.8023 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 -2.2455 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 0.4883 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 2.5112 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -3.6963 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 -4.2705 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 -1.8345 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 0.7305 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 2.3674 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 3.4700 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -2.6498 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 3.7686 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6256 0.1361 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -0.6250 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 -1.6417 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -0.3576 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 2.0176 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 2.0223 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 4.7219 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 4.8712 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 -2.6888 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 1.3980 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 -1.4808 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -4.0423 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -5.0434 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 -2.8509 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 1.7253 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 1.3811 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -0.0182 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -1.9742 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 3.9169 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5058 0.9532 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6971 -0.0550 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1653 -0.7570 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2519 -0.8059 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7339 -1.5630 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 -0.3630 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 -4.8326 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 -2.4881 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5671 -0.1982 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 1.3191 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 1.6750 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 5.5844 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 5.8457 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 31 1 0 0 0 0
2 32 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 14 2 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 52 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 21 2 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 22 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 37 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 29 1 0 0 0 0
21 40 1 0 0 0 0
22 30 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 33 2 0 0 0 0
25 44 1 0 0 0 0
26 34 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
4.2 InChl
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
4.3 InChlKey
GKHIVNAUVKXIIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=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
