3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.0083 -5.7801 0.4855 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 -5.1093 -1.4041 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.3721 1.1595 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 1.5178 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -2.5893 0.1440 N 0 0 3 0 0 0 0 0 0 0 0 0
1.5234 -0.5339 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 1.5741 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -0.1049 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0851 3.7253 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 1.4939 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 2.2046 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 1.2336 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 1.1347 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 1.9354 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 1.8396 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4254 1.5725 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4260 1.5130 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 0.7798 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 -0.6087 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -1.2120 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -3.4379 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 -3.3802 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 1.5123 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 -4.8339 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 -4.7828 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 0.8140 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 1.2083 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9197 2.2313 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2661 1.8840 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6217 -0.4039 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6323 0.5435 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2698 2.9000 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 2.5759 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5075 3.2985 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 1.5900 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 0.1587 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 0.0512 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 1.4207 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 3.0236 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 1.6826 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 1.5158 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 2.9239 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 0.7002 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8799 2.2813 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8811 2.1803 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 0.6096 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -1.1685 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -3.1940 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -3.3711 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 -3.0116 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 -3.3728 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 2.5970 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -5.5551 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -4.8966 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 2.5713 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 3.2735 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 -1.4630 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6724 0.2339 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 26 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 55 1 0 0 0 0
8 27 2 0 0 0 0
8 30 1 0 0 0 0
9 32 3 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
4.2 InChl
InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
4.3 InChlKey
RHFIAUKMKYHHFA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=CC(=NC(=C2)N3CCC(C3)(F)F)NC4=NC=CC(=C4)C#N)C5COC5
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
