3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
9.7847 0.0492 0.0801 F 0 0 0 0 0 0 0 0 0 0 0 0
9.1465 2.0515 -0.4554 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8262 1.6346 1.5674 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4366 0.6599 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5962 4.1804 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7400 -3.4407 2.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -1.2455 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 -1.7723 0.9758 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 1.1058 -1.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -1.8855 -3.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 -0.3673 -0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 2.0598 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1255 2.5933 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7364 2.3283 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5722 4.0439 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1501 3.7931 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.9380 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 -3.2240 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 -1.2381 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 0.2646 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 -3.9340 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0743 -2.0538 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -1.3009 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -0.4619 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 0.7195 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 -0.8105 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -1.5386 -2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 -0.4130 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 -0.7509 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 -2.0005 -3.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 -1.4817 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 -0.6252 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -0.0552 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 0.2566 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 0.7910 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 0.1673 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2811 1.0135 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 0.7013 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0809 1.1236 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7611 2.5875 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 2.5073 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9641 1.9805 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6105 1.6965 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3722 2.0389 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9832 4.3848 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7321 4.7014 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9781 3.9528 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3247 4.4442 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -3.4773 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 -3.5774 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1740 -0.1845 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 -1.3216 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3202 -3.8055 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 -5.0077 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3431 -1.7362 3.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9552 -1.9129 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -2.2266 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 1.4186 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 0.1601 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -1.1497 -3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -2.5584 -4.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 -2.6695 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -1.7999 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 0.2020 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1185 0.0921 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0920 -0.0951 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9638 1.4268 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 0.8663 3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 32 2 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 25 2 0 0 0 0
10 27 1 0 0 0 0
10 31 2 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
11 64 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 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
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 2 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
4.3 InChlKey
FYNMINFUAIDIFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=N1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC(=C(N=C3)OC4CCOCC4)N5CCOCC5
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
