3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-3.9471 2.5974 0.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -0.8854 -2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1431 0.3742 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 0.8256 -0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -0.5456 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -0.2636 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 -1.1759 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 1.1181 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5874 0.1347 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 -0.8334 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0800 0.0389 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 -1.9909 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -1.4328 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 1.5624 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 -0.2973 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 1.7071 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8928 -0.1698 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 0.9469 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 0.0489 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 0.1895 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -0.6998 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 0.7086 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 -1.6814 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 0.9089 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 -1.5607 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 -0.0995 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2252 -0.9823 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9253 1.2413 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 0.2158 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -0.3488 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -1.1868 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7381 0.3873 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3015 0.6422 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0040 -2.3924 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6654 -2.8112 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6725 -1.9709 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0778 -1.5492 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 1.9095 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 2.2460 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 0.3197 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6424 -1.3389 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 1.9911 -1.0936 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6520 0.7035 -2.2694 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1363 -0.9971 -0.5001 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9320 0.2907 0.6770 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2421 -0.0796 -1.8536 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0783 1.2449 -0.7018 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4000 -0.4901 1.1325 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2218 -1.7372 -0.0976 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4540 0.7161 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 1.5759 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 -2.6206 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -1.7484 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 1.8206 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 1.0743 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -1.6739 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -2.3877 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8314 -1.8490 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2779 2.2238 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3353 1.2878 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 29 1 0 0 0 0
3 60 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 26 2 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
M ISO 8 42 2 43 2 44 2 45 2 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
8-[1,1,2,2,3,3,4,4-octadeuterio-4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
4.2 InChl
InChI=1S/C21H31N5O3/c27-17-15-22-20(23-16-17)25-11-9-24(10-12-25)7-3-4-8-26-18(28)13-21(14-19(26)29)5-1-2-6-21/h15-16,27H,1-14H2/i3D2,4D2,7D2,8D2
4.3 InChlKey
WKAUDMPUKWYRBF-IFBDEUHTSA-N
4.4 Canonical SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=C(C=N4)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])C([2H])([2H])N1C(=O)CC2(CCCC2)CC1=O)C([2H])([2H])N3CCN(CC3)C4=NC=C(C=N4)O
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
