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
9.6439 0.1163 0.4666 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7756 2.7035 -4.1334 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7842 -0.6361 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7567 -1.0260 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9905 0.0037 1.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 1.1890 0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9327 -2.7100 0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -0.6715 0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0850 0.7863 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6705 -4.2817 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 -3.5285 -0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 2.4799 1.4250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 -2.2888 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 -3.5619 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -1.5234 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 -2.2766 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -1.9590 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 -0.9347 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -0.6323 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 0.5814 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4371 0.5907 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -2.9902 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3402 -0.6223 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 1.8984 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5666 -0.6176 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4551 1.9182 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3524 0.6926 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1718 -1.9277 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 -2.2602 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 -4.4758 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6192 1.4367 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 0.2130 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0902 1.0861 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 1.3450 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -0.0777 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 2.1862 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4273 1.6679 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 0.7634 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 1.8955 -3.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 2.8359 2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 3.0208 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4122 1.5843 3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 3.6311 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 4.3762 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 -4.1879 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 -4.1863 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 -0.6713 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 -1.2376 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 -3.0916 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 -2.4436 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 -1.8936 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -2.7596 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -0.1265 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 -0.9792 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 -0.4600 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 0.1893 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 1.4523 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 0.6969 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.5377 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -1.5588 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6675 -0.6338 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 2.0398 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 2.7499 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -0.7753 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2011 -1.4738 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 1.9573 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 2.8386 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0858 0.7021 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8395 1.5699 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 -1.5050 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 -5.5036 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4489 2.3269 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2660 1.6260 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4642 0.8857 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2762 0.1945 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6723 1.9117 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -0.9488 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7203 3.0650 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 0.5388 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 3.4737 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 3.0964 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.3399 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 1.8577 4.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 0.9901 3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2096 0.9375 3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8212 3.9985 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 4.5001 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3329 3.0389 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 4.3442 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 5.1056 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 4.7515 0.1416 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 9 1 0 0 0 0
1 31 1 0 0 0 0
2 39 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
6 37 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 27 1 0 0 0 0
9 69 1 0 0 0 0
10 22 2 0 0 0 0
10 30 1 0 0 0 0
11 29 1 0 0 0 0
11 30 2 0 0 0 0
12 37 1 0 0 0 0
12 40 1 0 0 0 0
12 41 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 33 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 77 1 0 0 0 0
36 39 2 0 0 0 0
36 78 1 0 0 0 0
38 39 1 0 0 0 0
38 79 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
40 80 1 0 0 0 0
41 44 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
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
4.2 InChl
InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3
4.3 InChlKey
FRVSRBKUQZKTOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC
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
