3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
6.2124 -0.4526 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 -1.5395 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -3.7506 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 1.8758 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4264 1.3849 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 2.6275 -0.6333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 2.3344 -0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 0.5545 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -3.4119 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 0.5945 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 2.6099 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 0.7601 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 2.7112 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 2.0635 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7763 1.4883 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 3.3367 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 0.9773 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3157 3.5239 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 1.1643 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 2.4377 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 1.7923 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 1.4775 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 0.1941 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 -0.2796 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6235 1.6222 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2001 -1.8862 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1770 0.4229 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -2.4738 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 -2.8229 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -1.6479 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -2.5845 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -1.9970 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 -3.8278 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -4.4124 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 -4.8672 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -0.1448 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 0.2077 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 3.6264 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 2.0917 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 -0.2325 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 1.3583 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 3.3723 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5951 3.1775 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4612 1.9212 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8086 2.1057 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1676 0.4949 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 4.1933 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 -0.0226 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 4.5205 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 0.3045 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 3.5818 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1630 2.4868 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1903 0.0522 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -2.6569 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -1.1907 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -2.8244 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.8098 3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -3.5486 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 -4.4648 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 -5.2904 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 -4.8343 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 33 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 51 1 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 21 1 0 0 0 0
8 24 2 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
9 58 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 17 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
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
4.3 InChlKey
LZMJNVRJMFMYQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC4=C(C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)OC=C4
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
