3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
6.9968 2.4572 -0.1996 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 -0.3966 -2.6452 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6790 1.1516 -2.7940 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 -0.2815 -1.1601 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 0.3903 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 -3.9883 -1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1420 -0.2165 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 0.8585 0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 -2.0820 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3196 -1.8616 1.8873 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 -3.4915 2.1696 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 4.1353 2.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -0.0307 1.6943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7273 -1.4063 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 1.6039 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 0.2489 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 1.0120 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 1.9879 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -3.3019 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -1.6009 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 2.5071 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -3.8052 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -3.0827 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 2.1117 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7241 -1.4067 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 -1.3291 -1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 2.5707 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 -5.0033 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 3.3023 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 1.2700 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 3.0669 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -0.9408 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8593 -0.8633 -2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 1.3837 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 -0.6690 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -5.4406 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 3.4157 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 3.1807 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -4.6566 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 2.3391 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 4.1703 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 0.4843 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 0.6324 -3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2188 1.5747 -3.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 0.0757 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 0.8949 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 2.2210 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 -0.4565 3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 1.2529 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 0.1774 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 1.6575 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 2.9790 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 -1.6454 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 -1.4700 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 1.9856 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -5.6040 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 3.3157 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 0.5262 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 3.7267 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 -0.7975 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.6879 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5596 -6.3674 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 3.4848 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 3.9242 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -4.9533 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 4.8458 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0287 0.0175 -4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 1.2474 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1743 2.2348 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2446 2.1877 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1581 1.0126 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 42 1 0 0 0 0
3 42 1 0 0 0 0
4 42 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 35 1 0 0 0 0
7 43 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 23 1 0 0 0 0
11 39 2 0 0 0 0
12 29 1 0 0 0 0
12 41 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
18 24 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
21 29 2 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
25 53 1 0 0 0 0
26 33 2 0 0 0 0
26 54 1 0 0 0 0
27 37 2 0 0 0 0
27 55 1 0 0 0 0
28 36 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
31 38 2 0 0 0 0
31 59 1 0 0 0 0
32 35 2 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 40 2 0 0 0 0
34 42 1 0 0 0 0
36 39 1 0 0 0 0
36 62 1 0 0 0 0
37 41 1 0 0 0 0
37 63 1 0 0 0 0
38 40 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
41 66 1 0 0 0 0
43 44 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
44 69 1 0 0 0 0
44 70 1 0 0 0 0
44 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
4.2 InChl
InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3
4.3 InChlKey
XMRGQUDUVGRCBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=C(C=C5)F)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
