3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-8.4939 2.2901 0.6071 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0879 0.7316 1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8349 2.0734 -0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -2.6475 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 -0.9574 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -0.8496 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 -0.0155 -0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7477 -0.6934 0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4936 0.0564 -1.3492 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 0.9935 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 1.3859 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 -0.2554 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 -1.1779 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 0.2124 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4543 -1.3965 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 -0.1410 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -2.3593 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 -1.6664 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 0.3105 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -1.9052 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2895 1.4626 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8228 2.6392 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -0.6364 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 -0.8878 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -0.1610 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 -0.2267 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1613 0.8579 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 -0.2865 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3449 2.2693 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 0.9809 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 1.7523 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 2.2155 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2193 -0.5902 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7153 -0.0049 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -0.7695 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -0.0865 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 0.5585 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 -1.7442 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -2.2460 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -0.5646 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 0.7310 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 -3.0892 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -2.8868 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2208 0.8746 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 0.9962 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 -2.7796 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -1.5370 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7644 1.7453 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9703 0.8226 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6194 3.1093 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3371 3.3946 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -1.2523 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 0.0592 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5434 0.8928 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1282 0.4515 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4408 -0.6704 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0953 -1.0814 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7534 2.9234 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 2.6931 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7831 1.3675 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3874 0.7635 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 25 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-thiomorpholin-4-ylpyrimidin-5-yl)piperidin-4-yl]methanone
4.2 InChl
InChI=1S/C21H31N5O3S/c27-19(25-7-3-21(4-8-25)28-11-12-29-21)17-1-5-24(6-2-17)18-15-22-20(23-16-18)26-9-13-30-14-10-26/h15-17H,1-14H2
4.3 InChlKey
ANHXLBILCSJVRI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)N2CCC3(CC2)OCCO3)C4=CN=C(N=C4)N5CCSCC5
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
