3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 0 0 0 0 0 0999 V2000
9.9173 1.1411 -0.7155 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 2.1744 -4.4403 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -0.6317 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0926 2.0521 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0607 1.6045 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0897 1.4288 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 -2.7801 0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 -1.0084 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -4.2649 0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4242 0.3386 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8328 -3.4118 0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 2.6758 1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 -2.4612 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -1.5953 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -3.6795 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 -2.3513 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 -2.3509 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 -1.0601 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -1.0640 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 0.1983 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 0.0672 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 -2.9967 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6972 1.3763 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 -1.1034 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0365 1.2611 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0719 -1.2325 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 0.0696 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -1.8995 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3154 -2.1700 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 -4.3979 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0437 -0.2168 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 0.0849 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 1.2760 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -0.4002 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9834 1.8011 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 1.9817 -2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.3054 -3.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 1.4966 -3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 3.2308 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 3.0870 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 4.0820 2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 2.1155 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 2.6320 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 4.5954 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 -1.1632 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 -0.8321 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 -4.4225 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 -4.1788 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 -3.2151 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.3600 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1689 -2.3555 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 -3.2173 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 -0.1930 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -1.0448 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -1.0483 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 -0.1888 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 0.3648 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 1.0875 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 -0.1188 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 2.1897 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 1.6568 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9045 -0.9731 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -2.0496 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 1.1468 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5850 2.2021 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6579 -2.0361 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 -1.5407 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7116 -0.0685 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1363 -0.2979 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0560 -1.3821 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3114 -5.4057 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0603 0.1690 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9099 -0.6376 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8517 -0.9656 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 -1.3203 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 2.9116 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -0.0706 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6983 3.8836 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 2.6282 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9510 4.5887 3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 4.8527 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 3.4956 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 2.5375 4.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 1.4746 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 1.4749 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 2.8277 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 1.5547 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 3.1415 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 4.9204 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 4.8826 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 5.1663 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 38 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
6 35 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 22 2 0 0 0 0
9 30 1 0 0 0 0
10 27 1 0 0 0 0
10 69 1 0 0 0 0
11 29 1 0 0 0 0
11 30 2 0 0 0 0
12 35 1 0 0 0 0
12 39 1 0 0 0 0
12 40 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 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 59 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 2 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 75 1 0 0 0 0
36 38 2 0 0 0 0
36 76 1 0 0 0 0
37 38 1 0 0 0 0
37 77 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
39 78 1 0 0 0 0
40 43 1 0 0 0 0
40 44 1 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-2-[4-[7-[[4-(methanesulfonamido)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
4.2 InChl
InChI=1S/C32H47FN6O4S/c1-22(2)39(23(3)4)31(40)27-16-25(33)8-11-28(27)43-29-17-34-21-35-30(29)38-19-32(20-38)12-14-37(15-13-32)18-24-6-9-26(10-7-24)36-44(5,41)42/h8,11,16-17,21-24,26,36H,6-7,9-10,12-15,18-20H2,1-5H3
4.3 InChlKey
ADHHOUXZPBYYSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)C
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
