3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-2.2442 2.4799 -1.5974 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 1.7071 -2.8115 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 2.1830 -0.7228 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -0.4343 1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 -3.8924 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 0.1754 -0.3064 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1941 0.6314 1.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -1.5991 -0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8887 3.5194 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 2.0513 -1.9034 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 0.0256 -1.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1974 0.8376 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2707 -0.7546 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8943 1.5622 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9669 -0.0291 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3097 -0.5184 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8570 1.3238 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 -0.7863 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1653 1.9503 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 0.2333 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 -2.0766 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 -0.0373 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 -2.3473 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 -1.3276 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 1.6222 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7352 -2.8228 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -2.8011 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 -1.6182 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -1.5979 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -3.9638 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -2.7606 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 1.6222 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -3.9435 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 2.3746 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2715 0.4077 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8829 3.5163 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2767 2.3525 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4516 -2.7573 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4626 4.6326 1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5133 0.8597 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9521 1.5800 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8866 0.1117 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9045 -1.5822 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3500 -1.1932 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 2.3926 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8096 1.9929 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2113 -0.7682 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2757 0.6972 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -1.4546 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 0.0655 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0879 0.5994 3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2135 2.0940 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0120 2.8495 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7806 1.2420 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7452 2.2581 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 -2.8808 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 0.7515 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -3.3698 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -0.8013 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 -0.7029 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 -4.8944 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9051 -4.8568 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 2.0613 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2712 4.2515 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8518 -3.7749 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 -2.2499 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9455 -2.2552 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5267 4.7497 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 5.5723 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3677 4.4611 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 0.5243 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 29 1 0 0 0 0
4 35 1 0 0 0 0
5 26 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 59 1 0 0 0 0
9 34 1 0 0 0 0
9 36 1 0 0 0 0
9 64 1 0 0 0 0
10 34 1 0 0 0 0
10 40 2 0 0 0 0
11 35 2 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 56 1 0 0 0 0
22 24 2 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
30 33 2 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 38 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
33 62 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 63 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
4.2 InChl
InChI=1S/C29H31F3N6O2/c1-4-37-9-11-38(12-10-37)16-21-7-8-22(15-24(21)29(30,31)32)36-27(39)20-6-5-18(2)25(14-20)40-28-23-13-19(3)35-26(23)33-17-34-28/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,36,39)(H,33,34,35)
4.3 InChlKey
RWNAOXLCVXJMGM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=C4C=C(N5)C)C(F)(F)F
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
