3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
8.1242 1.8414 -0.3764 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7405 0.0227 0.6669 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9597 -0.0238 -0.5991 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.0445 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 -3.9518 1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 0.4530 1.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 1.0902 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 0.7262 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -2.0736 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -2.1031 -1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 -3.9445 -1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 4.1981 -2.3015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 -0.0800 -1.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0878 -1.5031 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 1.6002 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7384 0.1297 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 0.6858 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 1.5899 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -3.3470 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1322 -1.4240 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 2.9344 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 -4.0167 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 -3.3833 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 1.4567 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1243 -1.0836 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -1.1334 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 4.1131 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -5.2836 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 3.0302 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 0.5218 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 2.2684 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -0.4530 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 -0.5029 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4645 -0.1627 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 -5.8771 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 5.3342 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -5.1734 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 0.3989 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 2.1457 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 1.2108 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 5.3227 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2432 1.3356 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9673 2.4153 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6693 0.7402 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 0.1644 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 1.7244 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 1.1438 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -0.1608 -3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -0.4514 -3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 1.1800 -3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 2.6314 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 1.3470 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0253 -1.3383 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 -1.3808 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 4.0955 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6111 -5.8186 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 2.1706 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -0.1185 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2503 2.9998 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 -0.2364 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 -0.2761 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 -6.8608 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 6.2655 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 -5.5924 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 -0.3318 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 2.7887 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 6.2485 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9606 0.7681 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5207 1.8329 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4803 3.1057 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7038 1.9738 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2643 2.9831 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
2 44 1 0 0 0 0
3 44 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 34 1 0 0 0 0
6 42 1 0 0 0 0
7 40 1 0 0 0 0
7 44 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 37 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 36 2 0 0 0 0
27 55 1 0 0 0 0
28 35 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 38 1 0 0 0 0
30 58 1 0 0 0 0
31 39 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
36 41 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
38 40 2 0 0 0 0
38 65 1 0 0 0 0
39 40 1 0 0 0 0
39 66 1 0 0 0 0
41 67 1 0 0 0 0
42 43 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
43 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
4.2 InChl
InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m0/s1
4.3 InChlKey
WQTKNBPCJKRYPA-NRFANRHFSA-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)OC(F)(F)F
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2[C@H](C)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
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
