3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-2.2491 0.9006 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.0916 1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1401 1.4983 0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0065 -1.0587 0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5359 -0.7626 -0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0889 0.2300 -0.9762 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 1.5767 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -2.8015 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 -1.3545 -0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2350 -2.0167 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 -0.4485 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5956 -2.3036 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4640 -3.1788 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0793 0.8241 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 2.2914 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 1.2060 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 1.9235 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 1.1753 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -0.4548 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 1.3480 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 2.1554 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 1.2412 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 -1.7518 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -0.3257 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 1.0044 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 1.8119 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 0.6352 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2891 0.4375 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -1.9208 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7210 -0.8419 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -2.5460 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6134 2.7751 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9564 -1.3604 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1782 -1.9148 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7635 -1.1571 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1619 -1.4718 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7017 -2.4542 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2108 -3.2064 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5202 -3.3678 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0568 -4.0990 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2270 -2.9683 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 3.2080 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 2.5559 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3770 2.1432 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 2.5121 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 1.1647 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 2.6013 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 1.6111 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 0.5760 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 1.9925 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1900 -2.9155 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -3.3955 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3002 2.8034 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4270 3.5002 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8166 3.0889 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6825 -2.2854 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9331 -1.4993 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0277 -0.5360 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 18 2 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 16 2 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 45 1 0 0 0 0
8 23 1 0 0 0 0
8 31 2 0 0 0 0
9 24 2 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 26 2 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 29 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
4.2 InChl
InChI=1S/C24H25N5O4/c1-15(2)29-13-17(12-27-29)28-23(30)9-16-5-7-18(8-6-16)33-24-19-10-21(31-3)22(32-4)11-20(19)25-14-26-24/h5-8,10-15H,9H2,1-4H3,(H,28,30)
4.3 InChlKey
TWYCZJMOEMMCGC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=C(C=N1)NC(=O)CC2=CC=C(C=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC
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
