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
8.7197 0.7624 -0.2665 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8411 -0.2663 0.1668 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6775 -0.2816 -1.8788 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.0398 1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -3.9578 -1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6612 0.2551 -1.4586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8078 1.6667 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 0.7247 0.7105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -2.1104 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 -2.1038 1.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -3.8825 1.7084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 5.2907 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -0.1387 1.6800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0571 -1.5342 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 1.5803 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 0.0513 3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 0.7543 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 1.7148 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -3.3515 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -1.5007 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 2.9217 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 -3.9854 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 -3.3527 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 1.7025 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -1.1737 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 -1.2370 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6527 3.0646 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -5.2187 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 4.0555 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 2.5694 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 0.8235 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 -0.5830 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3053 -0.6463 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 -0.3193 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2743 -5.7797 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 4.3194 2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 -5.0791 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 2.5575 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6765 0.8115 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 1.6786 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 5.3907 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5994 1.1326 -2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6873 2.1774 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4993 0.4575 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 0.0703 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 1.1109 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 1.6984 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 1.0829 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -0.6023 3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 -0.1540 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 1.4762 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 2.7287 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -1.3673 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 -1.5157 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 2.2146 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -5.7520 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 4.0311 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 3.2571 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 0.1427 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 -0.3675 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0874 -0.4497 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -6.7366 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 4.4550 3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -5.4734 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4372 3.2342 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1412 0.1261 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 6.3904 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6398 1.6624 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7492 0.5535 -3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6724 1.7029 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5585 2.7559 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6759 2.8628 -3.3041 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-[(1R)-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-/m1/s1
4.3 InChlKey
WQTKNBPCJKRYPA-OAQYLSRUSA-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
