3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
7.0712 -0.0110 2.0631 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -1.4958 2.9481 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 0.6110 3.4053 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.8267 0.0809 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4328 1.7274 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 1.6809 -1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3590 -1.3203 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9166 -1.2025 -1.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5975 -1.7772 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3076 -2.1479 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 1.9262 0.3084 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -0.3620 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9949 -1.8981 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0400 -3.1888 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8335 -2.0118 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7426 -1.0809 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4555 -2.2242 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4604 -0.9427 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8151 -1.5822 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8195 -0.2994 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -1.9345 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 -0.9082 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2122 -0.5868 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2804 -1.3059 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -0.1107 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 -0.7609 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.8343 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 0.1839 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 0.9816 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7674 -0.2507 2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0549 0.0035 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 0.4251 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0696 -1.6182 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 2.2167 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 3.3216 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 2.8976 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 2.1117 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 3.0540 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 2.3480 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 2.6611 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 1.9551 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5217 -1.8444 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5822 -4.0121 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1892 -3.4923 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5044 -1.5248 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9092 -2.0449 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3714 -3.1795 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4105 -2.4459 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 -0.2087 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3182 -1.8148 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9604 -0.7094 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6001 -2.3075 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8687 -0.0757 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9008 0.6555 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -2.4999 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -2.6926 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7073 -2.7454 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3010 -0.3465 -2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0265 -1.2814 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3677 0.3332 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -1.3751 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 1.4604 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 0.2386 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7883 0.7190 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 2.4610 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -2.2722 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 4.1590 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 3.7225 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 3.4793 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 2.2195 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 2.7865 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 1.5281 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 16 2 0 0 0 0
5 32 1 0 0 0 0
5 37 1 0 0 0 0
6 34 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 57 1 0 0 0 0
10 24 1 0 0 0 0
10 33 2 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
11 65 1 0 0 0 0
12 32 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 31 2 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 61 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 2 0 0 0 0
37 41 1 0 0 0 0
38 40 1 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
41 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40)
4.3 InChlKey
FTODTDQFHDJWIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)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
