3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-3.8715 -4.3766 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8165 1.2714 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8917 -2.3866 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 1.0698 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 3.8386 0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 0.9845 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.7580 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 0.6174 -0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -0.3697 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -0.9888 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -0.8233 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -2.9588 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -2.5093 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 -2.3441 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 1.7215 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 1.7827 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 3.2577 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 3.1081 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 -5.0073 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 1.6486 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 3.0155 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 0.8394 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 -1.4190 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -0.4524 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 -0.6342 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 1.3234 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -1.2099 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 -2.2360 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0742 -0.5208 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -0.7688 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -0.7107 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 -0.6129 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2876 -0.4486 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -0.4299 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -2.6362 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -2.9318 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 -2.8975 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 -2.6424 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 -2.7533 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 3.3797 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 3.7780 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 4.8466 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -6.0809 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -4.8688 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 -4.6476 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 3.5879 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 -0.8929 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 2.3121 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -2.2203 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8914 -2.8178 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9504 -1.5850 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 -2.9551 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9888 -1.1237 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0222 0.0358 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 0.1980 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7286 -2.8752 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 42 1 0 0 0 0
6 15 2 0 0 0 0
6 20 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 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 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-(2-hydroxypropan-2-yl)pyridin-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
4.2 InChl
InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)
4.3 InChlKey
UFKLYTOEMRFKAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=NC=C(C=C1)C2=CN=C3C(=N2)N(C(=O)CN3)C4CCC(CC4)OC)O
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
